1-[4-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C21H27ClN2O2 — CID 166407788

IUPAC1-[4-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCC(c3ccccc3Cl)C2(C)C)CC1
InChIInChI=1S/C21H27ClN2O2/c1-4-19(25)23-12-9-15(10-13-23)20(26)24-14-11-17(21(24,2)3)16-7-5-6-8-18(16)22/h4-8,15,17H,1,9-14H2,2-3H3
InChIKeyXCFUIJTZGKEQAZ-UHFFFAOYSA-N
MW374.91 g/mol
LogP3.86
Rot. Bonds3

About 1-[4-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166407788) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is 1-[4-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166407788
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name1-[4-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCC(c3ccccc3Cl)C2(C)C)CC1
InChIInChI=1S/C21H27ClN2O2/c1-4-19(25)23-12-9-15(10-13-23)20(26)24-14-11-17(21(24,2)3)16-7-5-6-8-18(16)22/h4-8,15,17H,1,9-14H2,2-3H3
InChIKeyXCFUIJTZGKEQAZ-UHFFFAOYSA-N
XLogP3.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412697
1-[4-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166407864
1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412778
phenyl 4-(1-prop-2-enoylpiperidine-4-carbonyl)piperazine-1-carboxylate
CID 166411037
1-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-(1H-imidazol-5-yl)ethanone
CID 154783014
1-[4-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166417269
1-[4-(3-ethyl-4-phenylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411061
1-[3-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-3-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 172889138
1-[4-[3-fluoro-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166403460
1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412687
1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid
CID 132984174
1-[4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166405547

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 166407788) is 1-[4-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)N2CCC(c3ccccc3Cl)C2(C)C)CC1.
What is the InChIKey of 1-[4-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is XCFUIJTZGKEQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c1-4-19(25)23-12-9-15(10-13-23)20(26)24-14-11-17(21(24,2)3)16-7-5-6-8-18(16)22/h4-8,15,17H,1,9-14H2,2-3H3.
What are the key properties of 1-[4-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 374.91 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166407788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).