[(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate

C16H21NO6 — CID 167728386

IUPAC[(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@@H](O)[C@H]1O
InChIInChI=1S/C16H21NO6/c1-10(18)23-14-8-12(7-13(19)15(14)20)17-16(21)22-9-11-5-3-2-4-6-11/h2-6,12-15,19-20H,7-9H2,1H3,(H,17,21)/t12-,13-,14-,15-/m1/s1
InChIKeyRCEVKHJNMOXVCZ-KBUPBQIOSA-N
MW323.34 g/mol
LogP0.73
Rot. Bonds4

About [(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate

[(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate (PubChem CID 167728386) has the molecular formula C16H21NO6 and a molecular weight of 323.34 g/mol. Its IUPAC name is [(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate
PubChem CID167728386
Molecular FormulaC16H21NO6
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name[(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@@H](O)[C@H]1O
InChIInChI=1S/C16H21NO6/c1-10(18)23-14-8-12(7-13(19)15(14)20)17-16(21)22-9-11-5-3-2-4-6-11/h2-6,12-15,19-20H,7-9H2,1H3,(H,17,21)/t12-,13-,14-,15-/m1/s1
InChIKeyRCEVKHJNMOXVCZ-KBUPBQIOSA-N
XLogP0.73
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 ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate with MolForge

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Related Compounds

benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(3-iodocyclobutyl)carbamate
CID 177035256
benzyl N-(3-aminocyclobutyl)carbamate;hydrochloride
CID 122164408
methyl-[3-(phenylmethoxycarbonylamino)cyclobutyl]carbamic acid
CID 156506450
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate;benzyl N-[(1R,3S)-3-hydroxycyclopentyl]carbamate
CID 138958096
benzyl N-(1,4-dioxepan-6-yl)carbamate
CID 131219269
[(2R,3R)-2-(phenylmethoxycarbonylamino)oxan-3-yl] acetate
CID 102510508
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
benzyl N-[3-(2-aminoethyl)cyclobutyl]carbamate
CID 176910998
benzyl N-(1-acetylazetidin-3-yl)carbamate
CID 118370546

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate?
The IUPAC name of [(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate (CID 167728386) is [(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate.
What is the SMILES notation for [(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate?
The canonical SMILES for [(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate is CC(=O)O[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@@H](O)[C@H]1O.
What is the InChIKey of [(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate?
The InChIKey is RCEVKHJNMOXVCZ-KBUPBQIOSA-N. The full InChI is InChI=1S/C16H21NO6/c1-10(18)23-14-8-12(7-13(19)15(14)20)17-16(21)22-9-11-5-3-2-4-6-11/h2-6,12-15,19-20H,7-9H2,1H3,(H,17,21)/t12-,13-,14-,15-/m1/s1.
What are the key properties of [(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate?
[(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate has a molecular weight of 323.34 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate is sourced from PubChem (CID 167728386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).