(2S,3S)-2-amino-1-(2,5-dihydropyrrol-1-yl)-3-methylpentan-1-one

C10H18N2O — CID 10845163

IUPAC(2S,3S)-2-amino-1-(2,5-dihydropyrrol-1-yl)-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CC=CC1
InChIInChI=1S/C10H18N2O/c1-3-8(2)9(11)10(13)12-6-4-5-7-12/h4-5,8-9H,3,6-7,11H2,1-2H3/t8-,9-/m0/s1
InChIKeyJYUUCEVKOOBPLE-IUCAKERBSA-N
MW182.27 g/mol
LogP0.76
Rot. Bonds3

About (2S,3S)-2-amino-1-(2,5-dihydropyrrol-1-yl)-3-methylpentan-1-one

(2S,3S)-2-amino-1-(2,5-dihydropyrrol-1-yl)-3-methylpentan-1-one (PubChem CID 10845163) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-(2,5-dihydropyrrol-1-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-(2,5-dihydropyrrol-1-yl)-3-methylpentan-1-one
PubChem CID10845163
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name(2S,3S)-2-amino-1-(2,5-dihydropyrrol-1-yl)-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CC=CC1
InChIInChI=1S/C10H18N2O/c1-3-8(2)9(11)10(13)12-6-4-5-7-12/h4-5,8-9H,3,6-7,11H2,1-2H3/t8-,9-/m0/s1
InChIKeyJYUUCEVKOOBPLE-IUCAKERBSA-N
XLogP0.76
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-1-(2,5-dihydropyrrol-1-yl)-3-methylpentan-1-one?
The IUPAC name of (2S,3S)-2-amino-1-(2,5-dihydropyrrol-1-yl)-3-methylpentan-1-one (CID 10845163) is (2S,3S)-2-amino-1-(2,5-dihydropyrrol-1-yl)-3-methylpentan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-1-(2,5-dihydropyrrol-1-yl)-3-methylpentan-1-one?
The canonical SMILES for (2S,3S)-2-amino-1-(2,5-dihydropyrrol-1-yl)-3-methylpentan-1-one is CC[C@H](C)[C@H](N)C(=O)N1CC=CC1.
What is the InChIKey of (2S,3S)-2-amino-1-(2,5-dihydropyrrol-1-yl)-3-methylpentan-1-one?
The InChIKey is JYUUCEVKOOBPLE-IUCAKERBSA-N. The full InChI is InChI=1S/C10H18N2O/c1-3-8(2)9(11)10(13)12-6-4-5-7-12/h4-5,8-9H,3,6-7,11H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-2-amino-1-(2,5-dihydropyrrol-1-yl)-3-methylpentan-1-one?
(2S,3S)-2-amino-1-(2,5-dihydropyrrol-1-yl)-3-methylpentan-1-one has a molecular weight of 182.27 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-(2,5-dihydropyrrol-1-yl)-3-methylpentan-1-one is sourced from PubChem (CID 10845163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).