benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate

C28H43NO5 — CID 154413305

IUPACbenzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)C(CC1CCCCC1)C[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC(C)C
InChIInChI=1S/C28H43NO5/c1-20(2)16-24-25(18-23(26(30)32-5)17-21-12-8-6-9-13-21)34-28(3,4)29(24)27(31)33-19-22-14-10-7-11-15-22/h7,10-11,14-15,20-21,23-25H,6,8-9,12-13,16-19H2,1-5H3/t23?,24-,25-/m0/s1
InChIKeyGJQPBBXSHNASRV-DJHGOXGWSA-N
MW473.65 g/mol
LogP6.32
Rot. Bonds9

About benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate

benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 154413305) has the molecular formula C28H43NO5 and a molecular weight of 473.65 g/mol. Its IUPAC name is benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
PubChem CID154413305
Molecular FormulaC28H43NO5
Molecular Weight473.65 g/mol
Exact Mass473.31
IUPAC Namebenzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)C(CC1CCCCC1)C[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC(C)C
InChIInChI=1S/C28H43NO5/c1-20(2)16-24-25(18-23(26(30)32-5)17-21-12-8-6-9-13-21)34-28(3,4)29(24)27(31)33-19-22-14-10-7-11-15-22/h7,10-11,14-15,20-21,23-25H,6,8-9,12-13,16-19H2,1-5H3/t23?,24-,25-/m0/s1
InChIKeyGJQPBBXSHNASRV-DJHGOXGWSA-N
XLogP6.32
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (1R)-1-[(2R)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9819835
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
benzyl (1S)-1-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10043529
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
Benzyl 1-acetyl-2-(4-methylbenzyl)pyrrolidine-2-carboxylate
CID 46884615
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
Benzyl 2-benzyl-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate
CID 46884741
4-Methylbenzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884870
benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 70683687
1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate
CID 5461482

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate (CID 154413305) is benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate is COC(=O)C(CC1CCCCC1)C[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC(C)C.
What is the InChIKey of benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is GJQPBBXSHNASRV-DJHGOXGWSA-N. The full InChI is InChI=1S/C28H43NO5/c1-20(2)16-24-25(18-23(26(30)32-5)17-21-12-8-6-9-13-21)34-28(3,4)29(24)27(31)33-19-22-14-10-7-11-15-22/h7,10-11,14-15,20-21,23-25H,6,8-9,12-13,16-19H2,1-5H3/t23?,24-,25-/m0/s1.
What are the key properties of benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 473.65 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 154413305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).