(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone

C14H23N3O — CID 11840917

IUPAC(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone
SMILESC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1
InChIInChI=1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1
InChIKeyXYVMJMYCUZCIPB-AVGNSLFASA-N
MW249.36 g/mol
LogP0.46
Rot. Bonds3

About (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone

(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone (PubChem CID 11840917) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone
PubChem CID11840917
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone
SMILESC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1
InChIInChI=1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1
InChIKeyXYVMJMYCUZCIPB-AVGNSLFASA-N
XLogP0.46
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-2-cyclohexyl-1-(pyrrolidin-1-yl)ethan-1-one
CID 23646031
2-Cyanopyrrolidine 1
CID 23645685
(2S,5R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 10038196
C5-substituted pyrrolidine 19
CID 10106636
C5-substituted pyrrolidine 16
CID 11776638
(2S,5S)-1-((2S)-2-amino-2-cyclopentylethanoyl)-5-methylpyrrolidine-2-carbonitrile
CID 23646140
(1S)-2-[(2S,5R)-2-(aminomethyl)-5-prop-1-yn-1-ylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine
CID 11840904
(2S,5R)-1-[(2S)-2-amino-2-cyclopentylacetyl]-5-methylpyrrolidine-2-carbonitrile
CID 44417385
2-Amino-2-cyclopentyl-1-pyrrolidin-1-yl-ethanone
CID 10058520
1-Cyclopentanecarbonylpyrrolidin-3-amine
CID 59657950
1-(3-Cyclohexylalanyl)pyrrolidine
CID 10656779
(2S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 44417389

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone?
The IUPAC name of (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone (CID 11840917) is (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone.
What is the SMILES notation for (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone?
The canonical SMILES for (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone is C#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1.
What is the InChIKey of (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone?
The InChIKey is XYVMJMYCUZCIPB-AVGNSLFASA-N. The full InChI is InChI=1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone?
(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone has a molecular weight of 249.36 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone is sourced from PubChem (CID 11840917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).