(3,4-dichlorophenyl)-[(3S)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone

C16H21Cl2NO — CID 59744763

IUPAC(3,4-dichlorophenyl)-[(3S)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone
SMILESCC(C)CC[C@]1(C(=O)c2ccc(Cl)c(Cl)c2)CCNC1
InChIInChI=1S/C16H21Cl2NO/c1-11(2)5-6-16(7-8-19-10-16)15(20)12-3-4-13(17)14(18)9-12/h3-4,9,11,19H,5-8,10H2,1-2H3/t16-/m0/s1
InChIKeyUJJNIABVFUJPGK-INIZCTEOSA-N
MW314.26 g/mol
LogP4.59
Rot. Bonds5

About (3,4-dichlorophenyl)-[(3S)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone

(3,4-dichlorophenyl)-[(3S)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone (PubChem CID 59744763) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[(3S)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[(3S)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone
PubChem CID59744763
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name(3,4-dichlorophenyl)-[(3S)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone
SMILESCC(C)CC[C@]1(C(=O)c2ccc(Cl)c(Cl)c2)CCNC1
InChIInChI=1S/C16H21Cl2NO/c1-11(2)5-6-16(7-8-19-10-16)15(20)12-3-4-13(17)14(18)9-12/h3-4,9,11,19H,5-8,10H2,1-2H3/t16-/m0/s1
InChIKeyUJJNIABVFUJPGK-INIZCTEOSA-N
XLogP4.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dichlorophenyl)-[(3R)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone
CID 59744909
bis((3,4-dichlorophenyl)-[(3S)-3-propylpyrrolidin-3-yl]methanone);methane;hydrochloride;hydroiodide
CID 169427811
(3,4-dichlorophenyl)-(3-propylpiperidin-3-yl)methanone
CID 59744722
N-(3,4-dichlorophenyl)-1-(3-methylbutyl)cyclopentane-1-carboxamide
CID 141114710
(4-chloro-3-phenylsulfanylphenyl)-(3-propylpyrrolidin-3-yl)methanone
CID 44547630
(3,4-dichlorophenyl)-[4-(2-methoxy-2-methylpropyl)piperidin-4-yl]methanone
CID 44548083
(4-chloro-3-methoxyphenyl)-(3-propylpiperidin-3-yl)methanone
CID 59744940
(4-amino-3-chlorophenyl)-(4-propylpiperidin-4-yl)methanone
CID 56932357
(3-butylpyrrolidin-3-yl)-(1H-indazol-5-yl)methanone
CID 59744849
(3-ethylpyrrolidin-3-yl)-[3-(2-methylpropyl)phenyl]methanone
CID 116570462
[4-chloro-3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone
CID 143697469
N-[1-(3,4-dichlorophenyl)ethyl]-4-ethylpiperidine-4-carboxamide
CID 63128584

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[(3S)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[(3S)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone (CID 59744763) is (3,4-dichlorophenyl)-[(3S)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[(3S)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[(3S)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone is CC(C)CC[C@]1(C(=O)c2ccc(Cl)c(Cl)c2)CCNC1.
What is the InChIKey of (3,4-dichlorophenyl)-[(3S)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone?
The InChIKey is UJJNIABVFUJPGK-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c1-11(2)5-6-16(7-8-19-10-16)15(20)12-3-4-13(17)14(18)9-12/h3-4,9,11,19H,5-8,10H2,1-2H3/t16-/m0/s1.
What are the key properties of (3,4-dichlorophenyl)-[(3S)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone?
(3,4-dichlorophenyl)-[(3S)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone has a molecular weight of 314.26 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[(3S)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 59744763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).