methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate

C16H21NO6 — CID 102370724

IUPACmethyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)[C@@H](O)C[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO6/c1-22-15(20)11-7-13(18)14(19)8-12(11)17-16(21)23-9-10-5-3-2-4-6-10/h2-6,11-14,18-19H,7-9H2,1H3,(H,17,21)/t11-,12-,13+,14+/m1/s1
InChIKeyRIYMDSKCNPLTCD-MQYQWHSLSA-N
MW323.34 g/mol
LogP0.59
Rot. Bonds4

About methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate

methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate (PubChem CID 102370724) has the molecular formula C16H21NO6 and a molecular weight of 323.34 g/mol. Its IUPAC name is methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
PubChem CID102370724
Molecular FormulaC16H21NO6
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Namemethyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)[C@@H](O)C[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO6/c1-22-15(20)11-7-13(18)14(19)8-12(11)17-16(21)23-9-10-5-3-2-4-6-10/h2-6,11-14,18-19H,7-9H2,1H3,(H,17,21)/t11-,12-,13+,14+/m1/s1
InChIKeyRIYMDSKCNPLTCD-MQYQWHSLSA-N
XLogP0.59
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 164669953
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 101218865
methyl (1S)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 54162931
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 20614151
methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
CID 169024438
benzyl N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate
CID 138980192
methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate
CID 21307022
benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 58822147
benzyl N-[4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 14423415

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate (CID 102370724) is methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate is COC(=O)[C@@H]1C[C@H](O)[C@@H](O)C[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The InChIKey is RIYMDSKCNPLTCD-MQYQWHSLSA-N. The full InChI is InChI=1S/C16H21NO6/c1-22-15(20)11-7-13(18)14(19)8-12(11)17-16(21)23-9-10-5-3-2-4-6-10/h2-6,11-14,18-19H,7-9H2,1H3,(H,17,21)/t11-,12-,13+,14+/m1/s1.
What are the key properties of methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate has a molecular weight of 323.34 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 102370724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).