cis-methyl (1R,3S)-3-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole-1-carbonyl]cyclopentane-1-carboxylate

C18H21NO5 — CID 25215879

IUPACcis-methyl (1R,3S)-3-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole-1-carbonyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C(=O)N2OC[C@H]3COc4ccccc4[C@H]32)C1
InChIInChI=1S/C18H21NO5/c1-22-18(21)12-7-6-11(8-12)17(20)19-16-13(10-24-19)9-23-15-5-3-2-4-14(15)16/h2-5,11-13,16H,6-10H2,1H3/t11-,12+,13+,16-/m0/s1
InChIKeyPDAGAXIEEOAXQF-VLXAULBPSA-N
MW331.37 g/mol
LogP2.10
Rot. Bonds2

About cis-methyl (1R,3S)-3-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole-1-carbonyl]cyclopentane-1-carboxylate

cis-methyl (1R,3S)-3-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole-1-carbonyl]cyclopentane-1-carboxylate (PubChem CID 25215879) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is cis-methyl (1R,3S)-3-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole-1-carbonyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3S)-3-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole-1-carbonyl]cyclopentane-1-carboxylate
PubChem CID25215879
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namecis-methyl (1R,3S)-3-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole-1-carbonyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C(=O)N2OC[C@H]3COc4ccccc4[C@H]32)C1
InChIInChI=1S/C18H21NO5/c1-22-18(21)12-7-6-11(8-12)17(20)19-16-13(10-24-19)9-23-15-5-3-2-4-14(15)16/h2-5,11-13,16H,6-10H2,1H3/t11-,12+,13+,16-/m0/s1
InChIKeyPDAGAXIEEOAXQF-VLXAULBPSA-N
XLogP2.10
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cis-methyl (1R,3S)-3-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole-1-carbonyl]cyclopentane-1-carboxylate
CID 25214675
methyl (2R,4S)-5-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-2,4-dimethyl-5-oxopentanoate
CID 25214673
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
methyl (3S)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate
CID 25215880
methyl (3R)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-5-oxo-3-(1,3,5-triazin-2-yl)pentanoate
CID 25216129
methyl 1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidine-4-carboxylate
CID 82186516
methyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)piperidine-2-carboxylate
CID 115536905
methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-3-carboxylate
CID 115880145
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidine-2-carboxylate
CID 63184336
methyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate
CID 131740729
methyl 1-(9H-xanthene-9-carbonyl)piperidine-4-carboxylate
CID 1147765

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3S)-3-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole-1-carbonyl]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3S)-3-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole-1-carbonyl]cyclopentane-1-carboxylate (CID 25215879) is cis-methyl (1R,3S)-3-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole-1-carbonyl]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3S)-3-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole-1-carbonyl]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,3S)-3-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole-1-carbonyl]cyclopentane-1-carboxylate is COC(=O)[C@@H]1CC[C@H](C(=O)N2OC[C@H]3COc4ccccc4[C@H]32)C1.
What is the InChIKey of cis-methyl (1R,3S)-3-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole-1-carbonyl]cyclopentane-1-carboxylate?
The InChIKey is PDAGAXIEEOAXQF-VLXAULBPSA-N. The full InChI is InChI=1S/C18H21NO5/c1-22-18(21)12-7-6-11(8-12)17(20)19-16-13(10-24-19)9-23-15-5-3-2-4-14(15)16/h2-5,11-13,16H,6-10H2,1H3/t11-,12+,13+,16-/m0/s1.
What are the key properties of cis-methyl (1R,3S)-3-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole-1-carbonyl]cyclopentane-1-carboxylate?
cis-methyl (1R,3S)-3-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole-1-carbonyl]cyclopentane-1-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3S)-3-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole-1-carbonyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 25215879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).