3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-phenylpropanamide

C16H20N4O2 — CID 11680991

IUPAC3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-phenylpropanamide
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC(=O)Nc1ccccc1
InChIInChI=1S/C16H20N4O2/c17-11-14-7-4-10-20(14)16(22)12-18-9-8-15(21)19-13-5-2-1-3-6-13/h1-3,5-6,14,18H,4,7-10,12H2,(H,19,21)/t14-/m0/s1
InChIKeyXNUKFQAGOWQDET-AWEZNQCLSA-N
MW300.36 g/mol
LogP1.12
Rot. Bonds6

About 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-phenylpropanamide

3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-phenylpropanamide (PubChem CID 11680991) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-phenylpropanamide
PubChem CID11680991
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-phenylpropanamide
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC(=O)Nc1ccccc1
InChIInChI=1S/C16H20N4O2/c17-11-14-7-4-10-20(14)16(22)12-18-9-8-15(21)19-13-5-2-1-3-6-13/h1-3,5-6,14,18H,4,7-10,12H2,(H,19,21)/t14-/m0/s1
InChIKeyXNUKFQAGOWQDET-AWEZNQCLSA-N
XLogP1.12
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-phenylpropanamide?
The IUPAC name of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-phenylpropanamide (CID 11680991) is 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-phenylpropanamide.
What is the SMILES notation for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-phenylpropanamide?
The canonical SMILES for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-phenylpropanamide is N#C[C@@H]1CCCN1C(=O)CNCCC(=O)Nc1ccccc1.
What is the InChIKey of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-phenylpropanamide?
The InChIKey is XNUKFQAGOWQDET-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N4O2/c17-11-14-7-4-10-20(14)16(22)12-18-9-8-15(21)19-13-5-2-1-3-6-13/h1-3,5-6,14,18H,4,7-10,12H2,(H,19,21)/t14-/m0/s1.
What are the key properties of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-phenylpropanamide?
3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-phenylpropanamide has a molecular weight of 300.36 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-phenylpropanamide is sourced from PubChem (CID 11680991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).