(E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid

C18H24N2O3 — CID 120694302

IUPAC(E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C1CCCN1Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H24N2O3/c1-2-3-10-15(18(22)23)19-17(21)16-11-7-12-20(16)13-14-8-5-4-6-9-14/h2-6,8-9,15-16H,7,10-13H2,1H3,(H,19,21)(H,22,23)/b3-2+
InChIKeyUWUMVXKDUPEHQP-NSCUHMNNSA-N
MW316.40 g/mol
LogP2.19
Rot. Bonds7

About (E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid

(E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid (PubChem CID 120694302) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid
PubChem CID120694302
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C1CCCN1Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H24N2O3/c1-2-3-10-15(18(22)23)19-17(21)16-11-7-12-20(16)13-14-8-5-4-6-9-14/h2-6,8-9,15-16H,7,10-13H2,1H3,(H,19,21)(H,22,23)/b3-2+
InChIKeyUWUMVXKDUPEHQP-NSCUHMNNSA-N
XLogP2.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 118773170
1-benzyl-N-(1-hydroxypropan-2-yl)pyrrolidine-2-carboxamide
CID 110904280
1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 154706248
(2S)-5-amino-2-[(1-benzylazetidine-2-carbonyl)amino]-5-oxopentanoic acid
CID 167753585
1-benzyl-N-[2-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-cyclopropylethyl]pyrrolidine-2-carboxamide
CID 60615305
(2S)-1-benzyl-N-[(1S)-1-cyanoethyl]piperidine-2-carboxamide
CID 124607982
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
(E)-2-[(1-benzoylpiperidine-4-carbonyl)amino]hex-4-enoic acid
CID 120692929
(2R)-1-benzyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 35528693
(2R)-1-benzyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 97006888
(2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 125136876
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid (CID 120694302) is (E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)C1CCCN1Cc1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid?
The InChIKey is UWUMVXKDUPEHQP-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-2-3-10-15(18(22)23)19-17(21)16-11-7-12-20(16)13-14-8-5-4-6-9-14/h2-6,8-9,15-16H,7,10-13H2,1H3,(H,19,21)(H,22,23)/b3-2+.
What are the key properties of (E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid?
(E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid has a molecular weight of 316.40 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120694302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).