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

C12H18N2O4 — CID 104962335

IUPAC(1S,6R)-6-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCNC(=O)CCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-13-10(15)6-7-14-11(16)8-4-2-3-5-9(8)12(17)18/h2-3,8-9H,4-7H2,1H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9+/m1/s1
InChIKeyNTOAJNFQROFIFH-BDAKNGLRSA-N
MW254.29 g/mol
LogP-0.09
Rot. Bonds5

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

(1S,6R)-6-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962335) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (1S,6R)-6-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962335
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(1S,6R)-6-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCNC(=O)CCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-13-10(15)6-7-14-11(16)8-4-2-3-5-9(8)12(17)18/h2-3,8-9H,4-7H2,1H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9+/m1/s1
InChIKeyNTOAJNFQROFIFH-BDAKNGLRSA-N
XLogP-0.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(Propan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4659978
6-[(1-Propylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6470296
6-[(Dibutylamino)carbonyl]-3-cyclohexene-1-carboxylic acid
CID 2884884
6-(Pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
6-Allylcarbamoyl-cyclohex-3-enecarboxylic acid
CID 350821
6-(Cyclohexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2901796
6-{N-[3-(2-oxopyrrolidinyl)propyl]carbamoyl}cyclohex-3-enecarboxylic acid
CID 17379032
3-Cyclohexene-1-carboxylic acid, 6-(((2-(((2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)carbonyl)amino)ethyl)amino)carbonyl)-
CID 14458355
3-Cyclohexene-1-carboxylic acid, 6-(((3-(((2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)carbonyl)amino)propyl)amino)carbonyl)-
CID 14458356
6-{[(2-Ethylhexyl)amino]carbonyl}-3-cyclohexene-1-carboxylic acid
CID 2932169
6-[(2-Methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4690722
6-(Diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 21948

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962335) is (1S,6R)-6-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CNC(=O)CCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NTOAJNFQROFIFH-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-13-10(15)6-7-14-11(16)8-4-2-3-5-9(8)12(17)18/h2-3,8-9H,4-7H2,1H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9+/m1/s1.
What are the key properties of (1S,6R)-6-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of -0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).