(2R)-2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one

C19H34N2O — CID 124770772

IUPAC(2R)-2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one
SMILESCC1=C(C)[C@H](N[C@@H]2CCC[C@H](C)[C@H]2C)N(CCC(C)C)C1=O
InChIInChI=1S/C19H34N2O/c1-12(2)10-11-21-18(15(5)16(6)19(21)22)20-17-9-7-8-13(3)14(17)4/h12-14,17-18,20H,7-11H2,1-6H3/t13-,14+,17+,18+/m0/s1
InChIKeyQTRVLQKYYQBXGS-MJSCVDMRSA-N
MW306.49 g/mol
LogP3.95
Rot. Bonds5

About (2R)-2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one

(2R)-2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one (PubChem CID 124770772) has the molecular formula C19H34N2O and a molecular weight of 306.49 g/mol. Its IUPAC name is (2R)-2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one
PubChem CID124770772
Molecular FormulaC19H34N2O
Molecular Weight306.49 g/mol
Exact Mass306.27
IUPAC Name(2R)-2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one
SMILESCC1=C(C)[C@H](N[C@@H]2CCC[C@H](C)[C@H]2C)N(CCC(C)C)C1=O
InChIInChI=1S/C19H34N2O/c1-12(2)10-11-21-18(15(5)16(6)19(21)22)20-17-9-7-8-13(3)14(17)4/h12-14,17-18,20H,7-11H2,1-6H3/t13-,14+,17+,18+/m0/s1
InChIKeyQTRVLQKYYQBXGS-MJSCVDMRSA-N
XLogP3.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one (CID 124770772) is (2R)-2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one is CC1=C(C)[C@H](N[C@@H]2CCC[C@H](C)[C@H]2C)N(CCC(C)C)C1=O.
What is the InChIKey of (2R)-2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one?
The InChIKey is QTRVLQKYYQBXGS-MJSCVDMRSA-N. The full InChI is InChI=1S/C19H34N2O/c1-12(2)10-11-21-18(15(5)16(6)19(21)22)20-17-9-7-8-13(3)14(17)4/h12-14,17-18,20H,7-11H2,1-6H3/t13-,14+,17+,18+/m0/s1.
What are the key properties of (2R)-2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one?
(2R)-2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one has a molecular weight of 306.49 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one is sourced from PubChem (CID 124770772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).