(2S)-2-amino-N-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]propanamide;hydrochloride

C14H18ClN5O3 — CID 67060624

IUPAC(2S)-2-amino-N-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]propanamide;hydrochloride
SMILESC[C@H](N)C(=O)N[C@]1(c2ccc([N+](=O)[O-])cc2C#N)CCNC1.Cl
InChIInChI=1S/C14H17N5O3.ClH/c1-9(16)13(20)18-14(4-5-17-8-14)12-3-2-11(19(21)22)6-10(12)7-15;/h2-3,6,9,17H,4-5,8,16H2,1H3,(H,18,20);1H/t9-,14+;/m0./s1
InChIKeyMIZPKVAYYXHJOS-KIUAEZIZSA-N
MW339.78 g/mol
LogP0.54
Rot. Bonds4

About (2S)-2-amino-N-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]propanamide;hydrochloride

(2S)-2-amino-N-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]propanamide;hydrochloride (PubChem CID 67060624) has the molecular formula C14H18ClN5O3 and a molecular weight of 339.78 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]propanamide;hydrochloride
PubChem CID67060624
Molecular FormulaC14H18ClN5O3
Molecular Weight339.78 g/mol
Exact Mass339.11
IUPAC Name(2S)-2-amino-N-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]propanamide;hydrochloride
SMILESC[C@H](N)C(=O)N[C@]1(c2ccc([N+](=O)[O-])cc2C#N)CCNC1.Cl
InChIInChI=1S/C14H17N5O3.ClH/c1-9(16)13(20)18-14(4-5-17-8-14)12-3-2-11(19(21)22)6-10(12)7-15;/h2-3,6,9,17H,4-5,8,16H2,1H3,(H,18,20);1H/t9-,14+;/m0./s1
InChIKeyMIZPKVAYYXHJOS-KIUAEZIZSA-N
XLogP0.54
TPSA134.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (2S)-2-amino-N-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]propanamide;hydrochloride (CID 67060624) is (2S)-2-amino-N-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]propanamide;hydrochloride is C[C@H](N)C(=O)N[C@]1(c2ccc([N+](=O)[O-])cc2C#N)CCNC1.Cl.
What is the InChIKey of (2S)-2-amino-N-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]propanamide;hydrochloride?
The InChIKey is MIZPKVAYYXHJOS-KIUAEZIZSA-N. The full InChI is InChI=1S/C14H17N5O3.ClH/c1-9(16)13(20)18-14(4-5-17-8-14)12-3-2-11(19(21)22)6-10(12)7-15;/h2-3,6,9,17H,4-5,8,16H2,1H3,(H,18,20);1H/t9-,14+;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]propanamide;hydrochloride?
(2S)-2-amino-N-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]propanamide;hydrochloride has a molecular weight of 339.78 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 67060624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).