[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone

C21H29NO — CID 98764947

IUPAC[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCC(C)=C[C@@H]1[C@@H](C(=O)N2CCC[C@@H]2c2cccc(C)c2)C1(C)C
InChIInChI=1S/C21H29NO/c1-14(2)12-17-19(21(17,4)5)20(23)22-11-7-10-18(22)16-9-6-8-15(3)13-16/h6,8-9,12-13,17-19H,7,10-11H2,1-5H3/t17-,18-,19+/m1/s1
InChIKeyAPJYJDUVACDGGG-QRVBRYPASA-N
MW311.47 g/mol
LogP4.90
Rot. Bonds3

About [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone

[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone (PubChem CID 98764947) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone
PubChem CID98764947
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCC(C)=C[C@@H]1[C@@H](C(=O)N2CCC[C@@H]2c2cccc(C)c2)C1(C)C
InChIInChI=1S/C21H29NO/c1-14(2)12-17-19(21(17,4)5)20(23)22-11-7-10-18(22)16-9-6-8-15(3)13-16/h6,8-9,12-13,17-19H,7,10-11H2,1-5H3/t17-,18-,19+/m1/s1
InChIKeyAPJYJDUVACDGGG-QRVBRYPASA-N
XLogP4.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166174148
(2S)-2-amino-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 119288516
N-(4-hydroxycyclohexyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 110900682
(2S)-2-(3-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856238
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 50747165
(2,6-dimethoxyphenyl)-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 50747261
2-(1-hydroxyethenylamino)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166775775
3-(methylamino)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 83629742
3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione
CID 130438738
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135
2,3-dihydroxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentan-1-one
CID 143154677
(2-methoxyphenyl)-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 95053415

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone (CID 98764947) is [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone is CC(C)=C[C@@H]1[C@@H](C(=O)N2CCC[C@@H]2c2cccc(C)c2)C1(C)C.
What is the InChIKey of [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is APJYJDUVACDGGG-QRVBRYPASA-N. The full InChI is InChI=1S/C21H29NO/c1-14(2)12-17-19(21(17,4)5)20(23)22-11-7-10-18(22)16-9-6-8-15(3)13-16/h6,8-9,12-13,17-19H,7,10-11H2,1-5H3/t17-,18-,19+/m1/s1.
What are the key properties of [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone?
[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 311.47 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 98764947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).