2-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-3-methyl-N-propan-2-ylbutanamide

C19H31N3O — CID 121226093

IUPAC2-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-3-methyl-N-propan-2-ylbutanamide
SMILESCC(C)C(N)C(=O)N(C(C)C)[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H31N3O/c1-14(2)18(20)19(23)22(15(3)4)17-10-11-21(13-17)12-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13,20H2,1-4H3/t17-,18?/m0/s1
InChIKeyJJBBCQQKPUMVNM-ZENAZSQFSA-N
MW317.48 g/mol
LogP2.48
Rot. Bonds6

About 2-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-3-methyl-N-propan-2-ylbutanamide

2-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-3-methyl-N-propan-2-ylbutanamide (PubChem CID 121226093) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 2-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-3-methyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-3-methyl-N-propan-2-ylbutanamide
PubChem CID121226093
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name2-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-3-methyl-N-propan-2-ylbutanamide
SMILESCC(C)C(N)C(=O)N(C(C)C)[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H31N3O/c1-14(2)18(20)19(23)22(15(3)4)17-10-11-21(13-17)12-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13,20H2,1-4H3/t17-,18?/m0/s1
InChIKeyJJBBCQQKPUMVNM-ZENAZSQFSA-N
XLogP2.48
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[(3R)-1-benzylpiperidin-3-yl]-N,3-dimethylbutanamide
CID 66563977
(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-N-cyclopropyl-3-methylbutanamide
CID 66565350
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride
CID 119878304
4-amino-N-(1-benzylpiperidin-4-yl)-N-methylpentanamide
CID 120565396
N,1-dibenzyl-N-propan-2-ylpyrrolidin-3-amine
CID 163258237
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)-N-methyl-3-phenylpropanamide;dihydrochloride
CID 119878253
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 66565242
1-(1-benzylpyrrolidin-3-yl)-2-methylpropan-1-amine
CID 82390240
(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-3-methylbutanamide
CID 66565315
2-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethylpropanamide
CID 77143822
benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate
CID 66564895
1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one
CID 59669005

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-3-methyl-N-propan-2-ylbutanamide?
The IUPAC name of 2-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-3-methyl-N-propan-2-ylbutanamide (CID 121226093) is 2-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-3-methyl-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-3-methyl-N-propan-2-ylbutanamide?
The canonical SMILES for 2-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-3-methyl-N-propan-2-ylbutanamide is CC(C)C(N)C(=O)N(C(C)C)[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of 2-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-3-methyl-N-propan-2-ylbutanamide?
The InChIKey is JJBBCQQKPUMVNM-ZENAZSQFSA-N. The full InChI is InChI=1S/C19H31N3O/c1-14(2)18(20)19(23)22(15(3)4)17-10-11-21(13-17)12-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13,20H2,1-4H3/t17-,18?/m0/s1.
What are the key properties of 2-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-3-methyl-N-propan-2-ylbutanamide?
2-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-3-methyl-N-propan-2-ylbutanamide has a molecular weight of 317.48 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-3-methyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 121226093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).