(2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one

C19H31N3O — CID 66567233

IUPAC(2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC(N(Cc2ccccc2)C(C)C)C1
InChIInChI=1S/C19H31N3O/c1-14(2)18(20)19(23)21-11-10-17(13-21)22(15(3)4)12-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13,20H2,1-4H3/t17?,18-/m0/s1
InChIKeyVZXIAQORMWPDFR-ZVAWYAOSSA-N
MW317.48 g/mol
LogP2.48
Rot. Bonds6

About (2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 66567233) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID66567233
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name(2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC(N(Cc2ccccc2)C(C)C)C1
InChIInChI=1S/C19H31N3O/c1-14(2)18(20)19(23)21-11-10-17(13-21)22(15(3)4)12-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13,20H2,1-4H3/t17?,18-/m0/s1
InChIKeyVZXIAQORMWPDFR-ZVAWYAOSSA-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-1-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]-3-methylbutan-1-one
CID 66567241
2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]propan-1-one
CID 121226156
2-amino-1-[(3R)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]ethanone
CID 66567137
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 66566803
2-amino-1-[3-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-methylbutan-1-one
CID 77143590
benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 77144103
2-amino-1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]propan-1-one
CID 77144157
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate
CID 66566840
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
(2S)-2-amino-3-methyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 61165041
2-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]acetic acid
CID 66567287
(2S)-2-amino-3-methyl-1-[3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]butan-1-one
CID 66568039

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 66567233) is (2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1CCC(N(Cc2ccccc2)C(C)C)C1.
What is the InChIKey of (2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is VZXIAQORMWPDFR-ZVAWYAOSSA-N. The full InChI is InChI=1S/C19H31N3O/c1-14(2)18(20)19(23)21-11-10-17(13-21)22(15(3)4)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 (2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one 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 (2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 66567233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).