benzyl N-[(2S,3S)-1-cyclohexyl-4-[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]carbamate

C23H35NO5 — CID 67800537

IUPACbenzyl N-[(2S,3S)-1-cyclohexyl-4-[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]carbamate
SMILESCC1(C)OCO[C@@H]1C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H35NO5/c1-23(2)21(28-16-29-23)14-20(25)19(13-17-9-5-3-6-10-17)24-22(26)27-15-18-11-7-4-8-12-18/h4,7-8,11-12,17,19-21,25H,3,5-6,9-10,13-16H2,1-2H3,(H,24,26)/t19-,20-,21+/m0/s1
InChIKeyJKDBDFQGRBPORA-PCCBWWKXSA-N
MW405.54 g/mol
LogP4.15
Rot. Bonds8

About benzyl N-[(2S,3S)-1-cyclohexyl-4-[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]carbamate

benzyl N-[(2S,3S)-1-cyclohexyl-4-[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]carbamate (PubChem CID 67800537) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-1-cyclohexyl-4-[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-1-cyclohexyl-4-[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]carbamate
PubChem CID67800537
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Namebenzyl N-[(2S,3S)-1-cyclohexyl-4-[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]carbamate
SMILESCC1(C)OCO[C@@H]1C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H35NO5/c1-23(2)21(28-16-29-23)14-20(25)19(13-17-9-5-3-6-10-17)24-22(26)27-15-18-11-7-4-8-12-18/h4,7-8,11-12,17,19-21,25H,3,5-6,9-10,13-16H2,1-2H3,(H,24,26)/t19-,20-,21+/m0/s1
InChIKeyJKDBDFQGRBPORA-PCCBWWKXSA-N
XLogP4.15
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S,3S)-1-cyclohexyl-4-[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]carbamate
CID 57124471
methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 67247253
4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoic acid
CID 69295761
benzyl N-[(3R)-3-amino-4-cyclohexylbutan-2-yl]carbamate
CID 67190825
benzyl N-(1-cyclohexylpent-4-en-2-yl)carbamate
CID 11109408
benzyl N-[1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(3-methylbutanoylamino)pentan-2-yl]carbamate
CID 14720130
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
[(Z,4S)-5-cyclohexyl-4-(phenylmethoxycarbonylamino)pent-2-enyl] acetate
CID 10383854
benzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67661202
2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid
CID 70426751
[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-(2-methoxy-2-oxoethyl)phosphinic acid
CID 70426731
benzyl N-[5-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxypentan-2-yl]carbamate
CID 14720124

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-1-cyclohexyl-4-[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-1-cyclohexyl-4-[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]carbamate (CID 67800537) is benzyl N-[(2S,3S)-1-cyclohexyl-4-[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-1-cyclohexyl-4-[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-1-cyclohexyl-4-[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]carbamate is CC1(C)OCO[C@@H]1C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3S)-1-cyclohexyl-4-[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]carbamate?
The InChIKey is JKDBDFQGRBPORA-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H35NO5/c1-23(2)21(28-16-29-23)14-20(25)19(13-17-9-5-3-6-10-17)24-22(26)27-15-18-11-7-4-8-12-18/h4,7-8,11-12,17,19-21,25H,3,5-6,9-10,13-16H2,1-2H3,(H,24,26)/t19-,20-,21+/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-1-cyclohexyl-4-[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]carbamate?
benzyl N-[(2S,3S)-1-cyclohexyl-4-[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 405.54 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-1-cyclohexyl-4-[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 67800537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).