bis(carbon dioxide);9H-fluoren-9-ylmethyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;(3S)-3-methylcyclopentan-1-one;(1S)-3-methylidenecyclopentane-1-carbaldehyde;(1S)-1-methyl-3-methylidenecyclopentane

C46H57NO9 — CID 159396959

IUPACbis(carbon dioxide);9H-fluoren-9-ylmethyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;(3S)-3-methylcyclopentan-1-one;(1S)-3-methylidenecyclopentane-1-carbaldehyde;(1S)-1-methyl-3-methylidenecyclopentane
SMILESC=C1CC[C@H](C)C1.C=C1CC[C@H](C2OCCN2C(=O)OCC2c3ccccc3-c3ccccc32)C1.C=C1CC[C@H](C=O)C1.C[C@H]1CCC(=O)C1.O=C=O.O=C=O
InChIInChI=1S/C24H25NO3.C7H10O.C7H12.C6H10O.2CO2/c1-16-10-11-17(14-16)23-25(12-13-27-23)24(26)28-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22;1-6-2-3-7(4-6)5-8;1-6-3-4-7(2)5-6;1-5-2-3-6(7)4-5;2*2-1-3/h2-9,17,22-23H,1,10-15H2;5,7H,1-4H2;7H,1,3-5H2,2H3;5H,2-4H2,1H3;;/t17-,23?;2*7-;5-;;/m0000../s1
InChIKeyLMVQWKOGAQQWPU-NAWRZENMSA-N
MW767.96 g/mol
LogP9.06
Rot. Bonds4

About bis(carbon dioxide);9H-fluoren-9-ylmethyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;(3S)-3-methylcyclopentan-1-one;(1S)-3-methylidenecyclopentane-1-carbaldehyde;(1S)-1-methyl-3-methylidenecyclopentane

bis(carbon dioxide);9H-fluoren-9-ylmethyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;(3S)-3-methylcyclopentan-1-one;(1S)-3-methylidenecyclopentane-1-carbaldehyde;(1S)-1-methyl-3-methylidenecyclopentane (PubChem CID 159396959) has the molecular formula C46H57NO9 and a molecular weight of 767.96 g/mol. Its IUPAC name is bis(carbon dioxide);9H-fluoren-9-ylmethyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;(3S)-3-methylcyclopentan-1-one;(1S)-3-methylidenecyclopentane-1-carbaldehyde;(1S)-1-methyl-3-methylidenecyclopentane.

Molecular Properties

Compound Namebis(carbon dioxide);9H-fluoren-9-ylmethyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;(3S)-3-methylcyclopentan-1-one;(1S)-3-methylidenecyclopentane-1-carbaldehyde;(1S)-1-methyl-3-methylidenecyclopentane
PubChem CID159396959
Molecular FormulaC46H57NO9
Molecular Weight767.96 g/mol
Exact Mass767.40
IUPAC Namebis(carbon dioxide);9H-fluoren-9-ylmethyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;(3S)-3-methylcyclopentan-1-one;(1S)-3-methylidenecyclopentane-1-carbaldehyde;(1S)-1-methyl-3-methylidenecyclopentane
SMILESC=C1CC[C@H](C)C1.C=C1CC[C@H](C2OCCN2C(=O)OCC2c3ccccc3-c3ccccc32)C1.C=C1CC[C@H](C=O)C1.C[C@H]1CCC(=O)C1.O=C=O.O=C=O
InChIInChI=1S/C24H25NO3.C7H10O.C7H12.C6H10O.2CO2/c1-16-10-11-17(14-16)23-25(12-13-27-23)24(26)28-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22;1-6-2-3-7(4-6)5-8;1-6-3-4-7(2)5-6;1-5-2-3-6(7)4-5;2*2-1-3/h2-9,17,22-23H,1,10-15H2;5,7H,1-4H2;7H,1,3-5H2,2H3;5H,2-4H2,1H3;;/t17-,23?;2*7-;5-;;/m0000../s1
InChIKeyLMVQWKOGAQQWPU-NAWRZENMSA-N
XLogP9.06
TPSA141.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.96
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis(carbon dioxide);9H-fluoren-9-ylmethyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;(3S)-3-methylcyclopentan-1-one;(1S)-3-methylidenecyclopentane-1-carbaldehyde;(1S)-1-methyl-3-methylidenecyclopentane with MolForge

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Related Compounds

bis(carbon dioxide);9H-fluoren-9-ylmethyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;3-methylcyclopentan-1-one;(1S)-3-methylidenecyclopentane-1-carbaldehyde;1-methyl-3-methylidenecyclopentane
CID 159396958
[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate
CID 159688022
9H-fluoren-9-ylmethyl 3-oxoazetidine-1-carboxylate
CID 171525727
9-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxa-9-azaspiro[4.5]decane-10-carboxylic acid
CID 154577043
9H-fluoren-9-ylmethyl (2S,4R)-2,4-dimethylpyrrolidine-1-carboxylate
CID 58682773
(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 86309425
9H-fluoren-9-ylmethyl (2R)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine-1-carboxylate
CID 122456760
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
(5S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid
CID 171370723
(5R)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid
CID 172868522
9H-fluoren-9-ylmethyl 2-(1-methoxyethyl)-4-methylpyrrolidine-1-carboxylate
CID 91556810
9H-fluoren-9-ylmethyl (2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 10830778

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);9H-fluoren-9-ylmethyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;(3S)-3-methylcyclopentan-1-one;(1S)-3-methylidenecyclopentane-1-carbaldehyde;(1S)-1-methyl-3-methylidenecyclopentane?
The IUPAC name of bis(carbon dioxide);9H-fluoren-9-ylmethyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;(3S)-3-methylcyclopentan-1-one;(1S)-3-methylidenecyclopentane-1-carbaldehyde;(1S)-1-methyl-3-methylidenecyclopentane (CID 159396959) is bis(carbon dioxide);9H-fluoren-9-ylmethyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;(3S)-3-methylcyclopentan-1-one;(1S)-3-methylidenecyclopentane-1-carbaldehyde;(1S)-1-methyl-3-methylidenecyclopentane.
What is the SMILES notation for bis(carbon dioxide);9H-fluoren-9-ylmethyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;(3S)-3-methylcyclopentan-1-one;(1S)-3-methylidenecyclopentane-1-carbaldehyde;(1S)-1-methyl-3-methylidenecyclopentane?
The canonical SMILES for bis(carbon dioxide);9H-fluoren-9-ylmethyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;(3S)-3-methylcyclopentan-1-one;(1S)-3-methylidenecyclopentane-1-carbaldehyde;(1S)-1-methyl-3-methylidenecyclopentane is C=C1CC[C@H](C)C1.C=C1CC[C@H](C2OCCN2C(=O)OCC2c3ccccc3-c3ccccc32)C1.C=C1CC[C@H](C=O)C1.C[C@H]1CCC(=O)C1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);9H-fluoren-9-ylmethyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;(3S)-3-methylcyclopentan-1-one;(1S)-3-methylidenecyclopentane-1-carbaldehyde;(1S)-1-methyl-3-methylidenecyclopentane?
The InChIKey is LMVQWKOGAQQWPU-NAWRZENMSA-N. The full InChI is InChI=1S/C24H25NO3.C7H10O.C7H12.C6H10O.2CO2/c1-16-10-11-17(14-16)23-25(12-13-27-23)24(26)28-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22;1-6-2-3-7(4-6)5-8;1-6-3-4-7(2)5-6;1-5-2-3-6(7)4-5;2*2-1-3/h2-9,17,22-23H,1,10-15H2;5,7H,1-4H2;7H,1,3-5H2,2H3;5H,2-4H2,1H3;;/t17-,23?;2*7-;5-;;/m0000../s1.
What are the key properties of bis(carbon dioxide);9H-fluoren-9-ylmethyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;(3S)-3-methylcyclopentan-1-one;(1S)-3-methylidenecyclopentane-1-carbaldehyde;(1S)-1-methyl-3-methylidenecyclopentane?
bis(carbon dioxide);9H-fluoren-9-ylmethyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;(3S)-3-methylcyclopentan-1-one;(1S)-3-methylidenecyclopentane-1-carbaldehyde;(1S)-1-methyl-3-methylidenecyclopentane has a molecular weight of 767.96 g/mol, XLogP of 9.06, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);9H-fluoren-9-ylmethyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;(3S)-3-methylcyclopentan-1-one;(1S)-3-methylidenecyclopentane-1-carbaldehyde;(1S)-1-methyl-3-methylidenecyclopentane is sourced from PubChem (CID 159396959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).