methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate

C16H19NO5 — CID 20614151

IUPACmethyl 5-hydroxy-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC(O)C=CC1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO5/c1-21-15(19)13-9-12(18)7-8-14(13)17-16(20)22-10-11-5-3-2-4-6-11/h2-8,12-14,18H,9-10H2,1H3,(H,17,20)
InChIKeyUPLOCAFFUZDQMT-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.39
Rot. Bonds4

About methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate

methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate (PubChem CID 20614151) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
PubChem CID20614151
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namemethyl 5-hydroxy-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC(O)C=CC1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO5/c1-21-15(19)13-9-12(18)7-8-14(13)17-16(20)22-10-11-5-3-2-4-6-11/h2-8,12-14,18H,9-10H2,1H3,(H,17,20)
InChIKeyUPLOCAFFUZDQMT-UHFFFAOYSA-N
XLogP1.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 102370724
cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 101218865
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
methyl (2S,3R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58339576
methyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59847813
methyl (1S)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 54162931
ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 164669959
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134950616
ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 164669953

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate (CID 20614151) is methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate is COC(=O)C1CC(O)C=CC1NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate?
The InChIKey is UPLOCAFFUZDQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-21-15(19)13-9-12(18)7-8-14(13)17-16(20)22-10-11-5-3-2-4-6-11/h2-8,12-14,18H,9-10H2,1H3,(H,17,20).
What are the key properties of methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate?
methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 20614151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).