ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate

C17H23NO5 — CID 10245512

IUPACethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@@H](NC(=O)OCc2ccccc2)[C@H]1O
InChIInChI=1S/C17H23NO5/c1-2-22-16(20)13-9-6-10-14(15(13)19)18-17(21)23-11-12-7-4-3-5-8-12/h3-5,7-8,13-15,19H,2,6,9-11H2,1H3,(H,18,21)/t13-,14-,15+/m1/s1
InChIKeyCTAGCHBSWWHAHT-KFWWJZLASA-N
MW321.37 g/mol
LogP2.01
Rot. Bonds5

About ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate

ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate (PubChem CID 10245512) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
PubChem CID10245512
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Nameethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@@H](NC(=O)OCc2ccccc2)[C@H]1O
InChIInChI=1S/C17H23NO5/c1-2-22-16(20)13-9-6-10-14(15(13)19)18-17(21)23-11-12-7-4-3-5-8-12/h3-5,7-8,13-15,19H,2,6,9-11H2,1H3,(H,18,21)/t13-,14-,15+/m1/s1
InChIKeyCTAGCHBSWWHAHT-KFWWJZLASA-N
XLogP2.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(1S,2S,3S)-2,3-dihydroxycyclohexyl]carbamate
CID 57331884
ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 164669953
benzyl N-(2-carbamoylcyclohexyl)carbamate
CID 72740883
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
benzyl 2,5-dioxocyclopentane-1-carboxylate;benzyl N-(2-hydroxy-3-methylcyclohexyl)carbamate
CID 143473102
ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 69204218
cis-(1R,2S)-2-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
CID 11921385
cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 58259539
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 164669959

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate (CID 10245512) is ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCC[C@@H](NC(=O)OCc2ccccc2)[C@H]1O.
What is the InChIKey of ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The InChIKey is CTAGCHBSWWHAHT-KFWWJZLASA-N. The full InChI is InChI=1S/C17H23NO5/c1-2-22-16(20)13-9-6-10-14(15(13)19)18-17(21)23-11-12-7-4-3-5-8-12/h3-5,7-8,13-15,19H,2,6,9-11H2,1H3,(H,18,21)/t13-,14-,15+/m1/s1.
What are the key properties of ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 10245512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).