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

C8H16N2O2 — CID 129393084

IUPAC(2S)-2-amino-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CC[C@H](CO)C1
InChIInChI=1S/C8H16N2O2/c1-6(9)8(12)10-3-2-7(4-10)5-11/h6-7,11H,2-5,9H2,1H3/t6-,7-/m0/s1
InChIKeyNRIIXBLANGGRNN-BQBZGAKWSA-N
MW172.23 g/mol
LogP-0.83
Rot. Bonds2

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

(2S)-2-amino-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 129393084) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID129393084
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name(2S)-2-amino-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CC[C@H](CO)C1
InChIInChI=1S/C8H16N2O2/c1-6(9)8(12)10-3-2-7(4-10)5-11/h6-7,11H,2-5,9H2,1H3/t6-,7-/m0/s1
InChIKeyNRIIXBLANGGRNN-BQBZGAKWSA-N
XLogP-0.83
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43590427
2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one
CID 131134494
(2R)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 103942705
2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one
CID 112624987
2-ethyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 62371308
(2R)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 86323735
1-[(2R)-2-aminopropanoyl]piperidine-3,4-dicarboxylic acid
CID 113353831
(2S)-2-amino-1-[4-[(dimethylamino)methyl]piperidin-1-yl]propan-1-one
CID 61148515
(2S)-2-amino-1-[(3R)-3-methoxypyrrolidin-1-yl]propan-1-one
CID 66564457
(2R)-2-amino-1-[(3R)-3-(fluoromethyl)piperidin-1-yl]propan-1-one
CID 129495721
2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide
CID 112625450
(2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
CID 61155100

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 129393084) is (2S)-2-amino-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is C[C@H](N)C(=O)N1CC[C@H](CO)C1.
What is the InChIKey of (2S)-2-amino-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is NRIIXBLANGGRNN-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-6(9)8(12)10-3-2-7(4-10)5-11/h6-7,11H,2-5,9H2,1H3/t6-,7-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
(2S)-2-amino-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 172.23 g/mol, XLogP of -0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129393084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).