ethyl (5S,6S)-5-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexa-1,3-diene-1-carboxylate

C17H19NO5 — CID 101230330

IUPACethyl (5S,6S)-5-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=C[C@H](O)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO5/c1-2-22-16(20)13-9-6-10-14(19)15(13)18-17(21)23-11-12-7-4-3-5-8-12/h3-10,14-15,19H,2,11H2,1H3,(H,18,21)/t14-,15-/m0/s1
InChIKeyXEPBSGIJJIZNFV-GJZGRUSLSA-N
MW317.34 g/mol
LogP1.70
Rot. Bonds5

About ethyl (5S,6S)-5-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexa-1,3-diene-1-carboxylate

ethyl (5S,6S)-5-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 101230330) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is ethyl (5S,6S)-5-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl (5S,6S)-5-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexa-1,3-diene-1-carboxylate
PubChem CID101230330
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Nameethyl (5S,6S)-5-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=C[C@H](O)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO5/c1-2-22-16(20)13-9-6-10-14(19)15(13)18-17(21)23-11-12-7-4-3-5-8-12/h3-10,14-15,19H,2,11H2,1H3,(H,18,21)/t14-,15-/m0/s1
InChIKeyXEPBSGIJJIZNFV-GJZGRUSLSA-N
XLogP1.70
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (6R,7R)-3-methyl-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 134974651
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 164669953
ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 10245512
ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 164669959
ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 90428832
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-(2-acetyl-4-oxoazetidin-3-yl)carbamate
CID 54247861
benzyl N-[(2R,3R)-2-acetyl-4-oxoazetidin-3-yl]carbamate
CID 54247862
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S)-5-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl (5S,6S)-5-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexa-1,3-diene-1-carboxylate (CID 101230330) is ethyl (5S,6S)-5-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl (5S,6S)-5-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl (5S,6S)-5-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=CC=C[C@H](O)[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (5S,6S)-5-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is XEPBSGIJJIZNFV-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H19NO5/c1-2-22-16(20)13-9-6-10-14(19)15(13)18-17(21)23-11-12-7-4-3-5-8-12/h3-10,14-15,19H,2,11H2,1H3,(H,18,21)/t14-,15-/m0/s1.
What are the key properties of ethyl (5S,6S)-5-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexa-1,3-diene-1-carboxylate?
ethyl (5S,6S)-5-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6S)-5-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 101230330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).