(2S,5R)-1-[2-(cyclopentylamino)acetyl]-5-prop-1-ynylpyrrolidine-2-carbonitrile

C15H21N3O — CID 10445283

IUPAC(2S,5R)-1-[2-(cyclopentylamino)acetyl]-5-prop-1-ynylpyrrolidine-2-carbonitrile
SMILESCC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCCC1
InChIInChI=1S/C15H21N3O/c1-2-5-13-8-9-14(10-16)18(13)15(19)11-17-12-6-3-4-7-12/h12-14,17H,3-4,6-9,11H2,1H3/t13-,14-/m0/s1
InChIKeyHXRNWGQZAVPNHT-KBPBESRZSA-N
MW259.35 g/mol
LogP1.43
Rot. Bonds3

About (2S,5R)-1-[2-(cyclopentylamino)acetyl]-5-prop-1-ynylpyrrolidine-2-carbonitrile

(2S,5R)-1-[2-(cyclopentylamino)acetyl]-5-prop-1-ynylpyrrolidine-2-carbonitrile (PubChem CID 10445283) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S,5R)-1-[2-(cyclopentylamino)acetyl]-5-prop-1-ynylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-1-[2-(cyclopentylamino)acetyl]-5-prop-1-ynylpyrrolidine-2-carbonitrile
PubChem CID10445283
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name(2S,5R)-1-[2-(cyclopentylamino)acetyl]-5-prop-1-ynylpyrrolidine-2-carbonitrile
SMILESCC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCCC1
InChIInChI=1S/C15H21N3O/c1-2-5-13-8-9-14(10-16)18(13)15(19)11-17-12-6-3-4-7-12/h12-14,17H,3-4,6-9,11H2,1H3/t13-,14-/m0/s1
InChIKeyHXRNWGQZAVPNHT-KBPBESRZSA-N
XLogP1.43
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[2-(cyclopentylamino)acetyl]-5-prop-1-ynylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-1-[2-(cyclopentylamino)acetyl]-5-prop-1-ynylpyrrolidine-2-carbonitrile (CID 10445283) is (2S,5R)-1-[2-(cyclopentylamino)acetyl]-5-prop-1-ynylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-1-[2-(cyclopentylamino)acetyl]-5-prop-1-ynylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-1-[2-(cyclopentylamino)acetyl]-5-prop-1-ynylpyrrolidine-2-carbonitrile is CC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCCC1.
What is the InChIKey of (2S,5R)-1-[2-(cyclopentylamino)acetyl]-5-prop-1-ynylpyrrolidine-2-carbonitrile?
The InChIKey is HXRNWGQZAVPNHT-KBPBESRZSA-N. The full InChI is InChI=1S/C15H21N3O/c1-2-5-13-8-9-14(10-16)18(13)15(19)11-17-12-6-3-4-7-12/h12-14,17H,3-4,6-9,11H2,1H3/t13-,14-/m0/s1.
What are the key properties of (2S,5R)-1-[2-(cyclopentylamino)acetyl]-5-prop-1-ynylpyrrolidine-2-carbonitrile?
(2S,5R)-1-[2-(cyclopentylamino)acetyl]-5-prop-1-ynylpyrrolidine-2-carbonitrile has a molecular weight of 259.35 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[2-(cyclopentylamino)acetyl]-5-prop-1-ynylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 10445283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).