(2S)-1-[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-2-hydroxypropan-1-one

C18H28ClN3O2 — CID 89265603

IUPAC(2S)-1-[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-2-hydroxypropan-1-one
SMILESCC(C)CCN(c1ccc(N)c(Cl)c1)C1CCN(C(=O)[C@H](C)O)C1
InChIInChI=1S/C18H28ClN3O2/c1-12(2)6-9-22(14-4-5-17(20)16(19)10-14)15-7-8-21(11-15)18(24)13(3)23/h4-5,10,12-13,15,23H,6-9,11,20H2,1-3H3/t13-,15?/m0/s1
InChIKeyWZZCDRGGIWINPK-CFMCSPIPSA-N
MW353.89 g/mol
LogP2.76
Rot. Bonds6

About (2S)-1-[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-2-hydroxypropan-1-one

(2S)-1-[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 89265603) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is (2S)-1-[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-2-hydroxypropan-1-one
PubChem CID89265603
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Name(2S)-1-[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-2-hydroxypropan-1-one
SMILESCC(C)CCN(c1ccc(N)c(Cl)c1)C1CCN(C(=O)[C@H](C)O)C1
InChIInChI=1S/C18H28ClN3O2/c1-12(2)6-9-22(14-4-5-17(20)16(19)10-14)15-7-8-21(11-15)18(24)13(3)23/h4-5,10,12-13,15,23H,6-9,11,20H2,1-3H3/t13-,15?/m0/s1
InChIKeyWZZCDRGGIWINPK-CFMCSPIPSA-N
XLogP2.76
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone
CID 89265607
1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 89265726
2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile
CID 143704111
1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one
CID 89265647
2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile
CID 143704125
1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]ethanone
CID 89265747
1-[3-[4-amino-3-chloro-N-(2,2-dimethylpropyl)anilino]pyrrolidin-1-yl]-2-hydroxyethanone
CID 89265746
2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 24990489
1-[2-chloro-4-[cyclopropyl(3-methylbutyl)amino]phenyl]ethanol
CID 78992152
2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 68802608
2-amino-4-[cyclopentyl(3-methylbutyl)amino]benzoic acid
CID 104500779
1-[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 89265753

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2S)-1-[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-2-hydroxypropan-1-one (CID 89265603) is (2S)-1-[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-2-hydroxypropan-1-one is CC(C)CCN(c1ccc(N)c(Cl)c1)C1CCN(C(=O)[C@H](C)O)C1.
What is the InChIKey of (2S)-1-[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is WZZCDRGGIWINPK-CFMCSPIPSA-N. The full InChI is InChI=1S/C18H28ClN3O2/c1-12(2)6-9-22(14-4-5-17(20)16(19)10-14)15-7-8-21(11-15)18(24)13(3)23/h4-5,10,12-13,15,23H,6-9,11,20H2,1-3H3/t13-,15?/m0/s1.
What are the key properties of (2S)-1-[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-2-hydroxypropan-1-one?
(2S)-1-[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 353.89 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 89265603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).