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

C17H23NO6 — CID 164669953

IUPACethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](O)[C@@H](O)C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO6/c1-2-23-16(21)12-8-14(19)15(20)9-13(12)18-17(22)24-10-11-6-4-3-5-7-11/h3-7,12-15,19-20H,2,8-10H2,1H3,(H,18,22)/t12-,13+,14-,15+/m1/s1
InChIKeyMKINNVATTGKUFU-BARDWOONSA-N
MW337.37 g/mol
LogP0.98
Rot. Bonds5

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

ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate (PubChem CID 164669953) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
PubChem CID164669953
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Nameethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](O)[C@@H](O)C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO6/c1-2-23-16(21)12-8-14(19)15(20)9-13(12)18-17(22)24-10-11-6-4-3-5-7-11/h3-7,12-15,19-20H,2,8-10H2,1H3,(H,18,22)/t12-,13+,14-,15+/m1/s1
InChIKeyMKINNVATTGKUFU-BARDWOONSA-N
XLogP0.98
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 102370724
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 10245512
ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 69204218
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 58259539
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 76528970
benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 58822147
benzyl N-[4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 14423415
ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 102420535
ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 164669959

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate (CID 164669953) is ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate is CCOC(=O)[C@@H]1C[C@@H](O)[C@@H](O)C[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The InChIKey is MKINNVATTGKUFU-BARDWOONSA-N. The full InChI is InChI=1S/C17H23NO6/c1-2-23-16(21)12-8-14(19)15(20)9-13(12)18-17(22)24-10-11-6-4-3-5-7-11/h3-7,12-15,19-20H,2,8-10H2,1H3,(H,18,22)/t12-,13+,14-,15+/m1/s1.
What are the key properties of ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate has a molecular weight of 337.37 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 164669953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).