(3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one

C14H21N3O — CID 124702264

IUPAC(3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESNC[C@H]1CCCN1C(=O)C[C@H](N)c1ccccc1
InChIInChI=1S/C14H21N3O/c15-10-12-7-4-8-17(12)14(18)9-13(16)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,15-16H2/t12-,13+/m1/s1
InChIKeyFVJRGVZTHWKIQJ-OLZOCXBDSA-N
MW247.34 g/mol
LogP1.03
Rot. Bonds4

About (3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one

(3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 124702264) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name(3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
PubChem CID124702264
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESNC[C@H]1CCCN1C(=O)C[C@H](N)c1ccccc1
InChIInChI=1S/C14H21N3O/c15-10-12-7-4-8-17(12)14(18)9-13(16)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,15-16H2/t12-,13+/m1/s1
InChIKeyFVJRGVZTHWKIQJ-OLZOCXBDSA-N
XLogP1.03
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124700162
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107217788
(3R)-3-amino-1-[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-phenylpropan-1-one
CID 125146845
1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 119632680
N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 119632606
N-[[1-(3-amino-3-phenylpropanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride
CID 119951018
3-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 119954161
1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid
CID 64561727
1-(3-amino-3-phenylpropanoyl)-N-methylpyrrolidine-2-carboxamide
CID 60953494
3-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119954160
(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one
CID 124688404
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one
CID 119632279

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of (3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 124702264) is (3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for (3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for (3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one is NC[C@H]1CCCN1C(=O)C[C@H](N)c1ccccc1.
What is the InChIKey of (3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is FVJRGVZTHWKIQJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H21N3O/c15-10-12-7-4-8-17(12)14(18)9-13(16)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,15-16H2/t12-,13+/m1/s1.
What are the key properties of (3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
(3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 247.34 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 124702264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).