(2-chlorophenyl)-[(3S,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanone

C18H17Cl2NO — CID 40542647

IUPAC(2-chlorophenyl)-[(3S,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanone
SMILESCN1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2Cl)C1
InChIInChI=1S/C18H17Cl2NO/c1-21-10-15(12-6-8-13(19)9-7-12)16(11-21)18(22)14-4-2-3-5-17(14)20/h2-9,15-16H,10-11H2,1H3/t15-,16-/m1/s1
InChIKeyTZYCOGSJLNLMCK-HZPDHXFCSA-N
MW334.25 g/mol
LogP4.52
Rot. Bonds3

About (2-chlorophenyl)-[(3S,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanone

(2-chlorophenyl)-[(3S,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanone (PubChem CID 40542647) has the molecular formula C18H17Cl2NO and a molecular weight of 334.25 g/mol. Its IUPAC name is (2-chlorophenyl)-[(3S,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[(3S,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanone
PubChem CID40542647
Molecular FormulaC18H17Cl2NO
Molecular Weight334.25 g/mol
Exact Mass333.07
IUPAC Name(2-chlorophenyl)-[(3S,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanone
SMILESCN1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2Cl)C1
InChIInChI=1S/C18H17Cl2NO/c1-21-10-15(12-6-8-13(19)9-7-12)16(11-21)18(22)14-4-2-3-5-17(14)20/h2-9,15-16H,10-11H2,1H3/t15-,16-/m1/s1
InChIKeyTZYCOGSJLNLMCK-HZPDHXFCSA-N
XLogP4.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanol
CID 124675472
[(3R,4S)-4-(4-chlorobenzoyl)-1-methylpyrrolidin-3-yl]-(4-chlorophenyl)methanone
CID 1484785
(3R,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-amine
CID 124669561
(3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962566
(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid
CID 10824789
[(3S,4R)-4-(2-chloro-6-fluorophenyl)-1-methylpyrrolidin-3-yl]-(4-fluorophenyl)methanone
CID 51416244
(3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124675449
(3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124669579
(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxamide
CID 99986873
(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99986899
4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 134162457
(1-methyl-4-phenylpyrrolidin-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 166828290

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[(3S,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[(3S,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanone (CID 40542647) is (2-chlorophenyl)-[(3S,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[(3S,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[(3S,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanone is CN1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2Cl)C1.
What is the InChIKey of (2-chlorophenyl)-[(3S,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanone?
The InChIKey is TZYCOGSJLNLMCK-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H17Cl2NO/c1-21-10-15(12-6-8-13(19)9-7-12)16(11-21)18(22)14-4-2-3-5-17(14)20/h2-9,15-16H,10-11H2,1H3/t15-,16-/m1/s1.
What are the key properties of (2-chlorophenyl)-[(3S,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanone?
(2-chlorophenyl)-[(3S,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanone has a molecular weight of 334.25 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[(3S,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 40542647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).