(1S,6R)-6-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H25NO3 — CID 104962165

IUPAC(1S,6R)-6-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CCN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)C1CC1
InChIInChI=1S/C16H25NO3/c1-11(2)9-10-17(12-7-8-12)15(18)13-5-3-4-6-14(13)16(19)20/h3-4,11-14H,5-10H2,1-2H3,(H,19,20)/t13-,14+/m1/s1
InChIKeyGFCKBJITDDKWRA-KGLIPLIRSA-N
MW279.38 g/mol
LogP2.69
Rot. Bonds6

About (1S,6R)-6-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962165) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (1S,6R)-6-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962165
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(1S,6R)-6-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CCN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)C1CC1
InChIInChI=1S/C16H25NO3/c1-11(2)9-10-17(12-7-8-12)15(18)13-5-3-4-6-14(13)16(19)20/h3-4,11-14H,5-10H2,1-2H3,(H,19,20)/t13-,14+/m1/s1
InChIKeyGFCKBJITDDKWRA-KGLIPLIRSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-2-[cyclopropyl(3-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93377490
(1S,6R)-6-[2-methylpropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 58666340
N-cyclopropyl-4-methyl-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 55230734
4-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 78951224
6-[piperidin-4-yl(propyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 61403429
(1S,6R)-6-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962226
6-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60950323
(1S,6R)-6-[2-hydroxyethyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962022
6-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60661976
6-[1-cyclopropylethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43569018
6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 43396390
(1S,6R)-6-[2-methoxyethyl(1-methoxypropan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962315

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962165) is (1S,6R)-6-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(C)CCN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)C1CC1.
What is the InChIKey of (1S,6R)-6-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GFCKBJITDDKWRA-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11(2)9-10-17(12-7-8-12)15(18)13-5-3-4-6-14(13)16(19)20/h3-4,11-14H,5-10H2,1-2H3,(H,19,20)/t13-,14+/m1/s1.
What are the key properties of (1S,6R)-6-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).