3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(4-nitrophenyl)methyl]propanamide

C17H21N5O4 — CID 11574031

IUPAC3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(4-nitrophenyl)methyl]propanamide
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H21N5O4/c18-10-15-2-1-9-21(15)17(24)12-19-8-7-16(23)20-11-13-3-5-14(6-4-13)22(25)26/h3-6,15,19H,1-2,7-9,11-12H2,(H,20,23)/t15-/m0/s1
InChIKeyMRMUOZCXACZMBV-HNNXBMFYSA-N
MW359.39 g/mol
LogP0.71
Rot. Bonds8

About 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(4-nitrophenyl)methyl]propanamide

3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(4-nitrophenyl)methyl]propanamide (PubChem CID 11574031) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(4-nitrophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(4-nitrophenyl)methyl]propanamide
PubChem CID11574031
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(4-nitrophenyl)methyl]propanamide
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H21N5O4/c18-10-15-2-1-9-21(15)17(24)12-19-8-7-16(23)20-11-13-3-5-14(6-4-13)22(25)26/h3-6,15,19H,1-2,7-9,11-12H2,(H,20,23)/t15-/m0/s1
InChIKeyMRMUOZCXACZMBV-HNNXBMFYSA-N
XLogP0.71
TPSA128.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(4-nitrophenyl)methyl]propanamide?
The IUPAC name of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(4-nitrophenyl)methyl]propanamide (CID 11574031) is 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(4-nitrophenyl)methyl]propanamide.
What is the SMILES notation for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(4-nitrophenyl)methyl]propanamide?
The canonical SMILES for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(4-nitrophenyl)methyl]propanamide is N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(4-nitrophenyl)methyl]propanamide?
The InChIKey is MRMUOZCXACZMBV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N5O4/c18-10-15-2-1-9-21(15)17(24)12-19-8-7-16(23)20-11-13-3-5-14(6-4-13)22(25)26/h3-6,15,19H,1-2,7-9,11-12H2,(H,20,23)/t15-/m0/s1.
What are the key properties of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(4-nitrophenyl)methyl]propanamide?
3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(4-nitrophenyl)methyl]propanamide has a molecular weight of 359.39 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(4-nitrophenyl)methyl]propanamide is sourced from PubChem (CID 11574031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).