[(2S,3R)-1-cyclohexyl-3-hydroxypent-4-en-2-yl] carbamate

C12H21NO3 — CID 67723480

IUPAC[(2S,3R)-1-cyclohexyl-3-hydroxypent-4-en-2-yl] carbamate
SMILESC=C[C@@H](O)[C@H](CC1CCCCC1)OC(N)=O
InChIInChI=1S/C12H21NO3/c1-2-10(14)11(16-12(13)15)8-9-6-4-3-5-7-9/h2,9-11,14H,1,3-8H2,(H2,13,15)/t10-,11+/m1/s1
InChIKeyKJNUHKMZTJEQGX-MNOVXSKESA-N
MW227.30 g/mol
LogP1.97
Rot. Bonds5

About [(2S,3R)-1-cyclohexyl-3-hydroxypent-4-en-2-yl] carbamate

[(2S,3R)-1-cyclohexyl-3-hydroxypent-4-en-2-yl] carbamate (PubChem CID 67723480) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is [(2S,3R)-1-cyclohexyl-3-hydroxypent-4-en-2-yl] carbamate.

Molecular Properties

Compound Name[(2S,3R)-1-cyclohexyl-3-hydroxypent-4-en-2-yl] carbamate
PubChem CID67723480
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name[(2S,3R)-1-cyclohexyl-3-hydroxypent-4-en-2-yl] carbamate
SMILESC=C[C@@H](O)[C@H](CC1CCCCC1)OC(N)=O
InChIInChI=1S/C12H21NO3/c1-2-10(14)11(16-12(13)15)8-9-6-4-3-5-7-9/h2,9-11,14H,1,3-8H2,(H2,13,15)/t10-,11+/m1/s1
InChIKeyKJNUHKMZTJEQGX-MNOVXSKESA-N
XLogP1.97
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-cyclohexyl-3-hydroxypent-4-en-2-yl] carbamate?
The IUPAC name of [(2S,3R)-1-cyclohexyl-3-hydroxypent-4-en-2-yl] carbamate (CID 67723480) is [(2S,3R)-1-cyclohexyl-3-hydroxypent-4-en-2-yl] carbamate.
What is the SMILES notation for [(2S,3R)-1-cyclohexyl-3-hydroxypent-4-en-2-yl] carbamate?
The canonical SMILES for [(2S,3R)-1-cyclohexyl-3-hydroxypent-4-en-2-yl] carbamate is C=C[C@@H](O)[C@H](CC1CCCCC1)OC(N)=O.
What is the InChIKey of [(2S,3R)-1-cyclohexyl-3-hydroxypent-4-en-2-yl] carbamate?
The InChIKey is KJNUHKMZTJEQGX-MNOVXSKESA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-10(14)11(16-12(13)15)8-9-6-4-3-5-7-9/h2,9-11,14H,1,3-8H2,(H2,13,15)/t10-,11+/m1/s1.
What are the key properties of [(2S,3R)-1-cyclohexyl-3-hydroxypent-4-en-2-yl] carbamate?
[(2S,3R)-1-cyclohexyl-3-hydroxypent-4-en-2-yl] carbamate has a molecular weight of 227.30 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-cyclohexyl-3-hydroxypent-4-en-2-yl] carbamate is sourced from PubChem (CID 67723480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).