methyl-[2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]cyclohexyl]ethyl]carbamic acid

C17H30N2O2 — CID 22294202

IUPACmethyl-[2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]cyclohexyl]ethyl]carbamic acid
SMILESCN(CCC1CCC(/C=C/CN2CCCC2)CC1)C(=O)O
InChIInChI=1S/C17H30N2O2/c1-18(17(20)21)14-10-16-8-6-15(7-9-16)5-4-13-19-11-2-3-12-19/h4-5,15-16H,2-3,6-14H2,1H3,(H,20,21)/b5-4+
InChIKeyHIZVSQCHVVEDNJ-SNAWJCMRSA-N
MW294.44 g/mol
LogP3.44
Rot. Bonds6

About methyl-[2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]cyclohexyl]ethyl]carbamic acid

methyl-[2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]cyclohexyl]ethyl]carbamic acid (PubChem CID 22294202) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is methyl-[2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]cyclohexyl]ethyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]cyclohexyl]ethyl]carbamic acid
PubChem CID22294202
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Namemethyl-[2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]cyclohexyl]ethyl]carbamic acid
SMILESCN(CCC1CCC(/C=C/CN2CCCC2)CC1)C(=O)O
InChIInChI=1S/C17H30N2O2/c1-18(17(20)21)14-10-16-8-6-15(7-9-16)5-4-13-19-11-2-3-12-19/h4-5,15-16H,2-3,6-14H2,1H3,(H,20,21)/b5-4+
InChIKeyHIZVSQCHVVEDNJ-SNAWJCMRSA-N
XLogP3.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 methyl-[2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]cyclohexyl]ethyl]carbamic acid?
The IUPAC name of methyl-[2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]cyclohexyl]ethyl]carbamic acid (CID 22294202) is methyl-[2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]cyclohexyl]ethyl]carbamic acid.
What is the SMILES notation for methyl-[2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]cyclohexyl]ethyl]carbamic acid?
The canonical SMILES for methyl-[2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]cyclohexyl]ethyl]carbamic acid is CN(CCC1CCC(/C=C/CN2CCCC2)CC1)C(=O)O.
What is the InChIKey of methyl-[2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]cyclohexyl]ethyl]carbamic acid?
The InChIKey is HIZVSQCHVVEDNJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-18(17(20)21)14-10-16-8-6-15(7-9-16)5-4-13-19-11-2-3-12-19/h4-5,15-16H,2-3,6-14H2,1H3,(H,20,21)/b5-4+.
What are the key properties of methyl-[2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]cyclohexyl]ethyl]carbamic acid?
methyl-[2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]cyclohexyl]ethyl]carbamic acid has a molecular weight of 294.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]cyclohexyl]ethyl]carbamic acid is sourced from PubChem (CID 22294202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).