(2S)-2-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-methylpentanamide;dihydrochloride

C16H26Cl3N3O — CID 119899554

IUPAC(2S)-2-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-methylpentanamide;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)NC1CCN(c2cccc(Cl)c2)C1.Cl.Cl
InChIInChI=1S/C16H24ClN3O.2ClH/c1-11(2)8-15(18)16(21)19-13-6-7-20(10-13)14-5-3-4-12(17)9-14;;/h3-5,9,11,13,15H,6-8,10,18H2,1-2H3,(H,19,21);2*1H/t13?,15-;;/m0../s1
InChIKeyFLHMVKSWDIMQLC-HEQHHNOYSA-N
MW382.76 g/mol
LogP3.25
Rot. Bonds5

About (2S)-2-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-methylpentanamide;dihydrochloride

(2S)-2-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-methylpentanamide;dihydrochloride (PubChem CID 119899554) has the molecular formula C16H26Cl3N3O and a molecular weight of 382.76 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-methylpentanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-methylpentanamide;dihydrochloride
PubChem CID119899554
Molecular FormulaC16H26Cl3N3O
Molecular Weight382.76 g/mol
Exact Mass381.11
IUPAC Name(2S)-2-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-methylpentanamide;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)NC1CCN(c2cccc(Cl)c2)C1.Cl.Cl
InChIInChI=1S/C16H24ClN3O.2ClH/c1-11(2)8-15(18)16(21)19-13-6-7-20(10-13)14-5-3-4-12(17)9-14;;/h3-5,9,11,13,15H,6-8,10,18H2,1-2H3,(H,19,21);2*1H/t13?,15-;;/m0../s1
InChIKeyFLHMVKSWDIMQLC-HEQHHNOYSA-N
XLogP3.25
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.76
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119899530
(2S)-2-amino-N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-4-methylpentanamide
CID 119895623
(2S)-2-amino-N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-methylpentanamide
CID 119884424
5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride
CID 120647736
1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea
CID 124608563
1-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea
CID 124608564
N-[1-(3-fluorophenyl)pyrrolidin-3-yl]-2-methylpropanamide
CID 110478479
1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea
CID 124608464
N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-5-hydroxypentanamide
CID 97255932
3-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119899508
3-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide;dihydrochloride
CID 119899510
2-amino-3-phenyl-N-(1-phenylpyrrolidin-3-yl)propanamide
CID 119861685

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-methylpentanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-methylpentanamide;dihydrochloride (CID 119899554) is (2S)-2-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-methylpentanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-methylpentanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-methylpentanamide;dihydrochloride is CC(C)C[C@H](N)C(=O)NC1CCN(c2cccc(Cl)c2)C1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-methylpentanamide;dihydrochloride?
The InChIKey is FLHMVKSWDIMQLC-HEQHHNOYSA-N. The full InChI is InChI=1S/C16H24ClN3O.2ClH/c1-11(2)8-15(18)16(21)19-13-6-7-20(10-13)14-5-3-4-12(17)9-14;;/h3-5,9,11,13,15H,6-8,10,18H2,1-2H3,(H,19,21);2*1H/t13?,15-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-methylpentanamide;dihydrochloride?
(2S)-2-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-methylpentanamide;dihydrochloride has a molecular weight of 382.76 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-methylpentanamide;dihydrochloride is sourced from PubChem (CID 119899554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).