benzyl (2R)-2-[(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)amino]propanoate

C25H28N2O4 — CID 166412679

IUPACbenzyl (2R)-2-[(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)amino]propanoate
SMILESC=CC(=O)N1CCC(C(=O)N[C@H](C)C(=O)OCc2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C25H28N2O4/c1-3-22(28)27-16-14-25(15-17-27,21-12-8-5-9-13-21)24(30)26-19(2)23(29)31-18-20-10-6-4-7-11-20/h3-13,19H,1,14-18H2,2H3,(H,26,30)/t19-/m1/s1
InChIKeyOZHNOUORGDOIHR-LJQANCHMSA-N
MW420.51 g/mol
LogP2.98
Rot. Bonds7

About benzyl (2R)-2-[(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)amino]propanoate

benzyl (2R)-2-[(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)amino]propanoate (PubChem CID 166412679) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is benzyl (2R)-2-[(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)amino]propanoate
PubChem CID166412679
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Namebenzyl (2R)-2-[(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)amino]propanoate
SMILESC=CC(=O)N1CCC(C(=O)N[C@H](C)C(=O)OCc2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C25H28N2O4/c1-3-22(28)27-16-14-25(15-17-27,21-12-8-5-9-13-21)24(30)26-19(2)23(29)31-18-20-10-6-4-7-11-20/h3-13,19H,1,14-18H2,2H3,(H,26,30)/t19-/m1/s1
InChIKeyOZHNOUORGDOIHR-LJQANCHMSA-N
XLogP2.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-N-[(2R)-1-amino-1-oxopropan-2-yl]-4-phenylpiperidine-4-carboxamide
CID 97310746
benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
CID 125479602
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
N-(3-methyl-2,4-dioxoimidazolidin-1-yl)-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide
CID 166405919
(2S)-2-[(1-phenylcyclopropanecarbonyl)amino]propanoic acid
CID 54432657
benzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid
CID 19591394
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
(2R)-2-[[1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]propanoic acid
CID 70234502
benzyl (2S)-2-(prop-2-enylamino)propanoate
CID 10922005
benzyl 2-(cyclopentylamino)propanoate
CID 123711216
N-(1-amino-1-sulfanylidenepropan-2-yl)-1-phenylcyclopropane-1-carboxamide
CID 62881236

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)amino]propanoate?
The IUPAC name of benzyl (2R)-2-[(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)amino]propanoate (CID 166412679) is benzyl (2R)-2-[(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)amino]propanoate.
What is the SMILES notation for benzyl (2R)-2-[(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)amino]propanoate?
The canonical SMILES for benzyl (2R)-2-[(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)amino]propanoate is C=CC(=O)N1CCC(C(=O)N[C@H](C)C(=O)OCc2ccccc2)(c2ccccc2)CC1.
What is the InChIKey of benzyl (2R)-2-[(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)amino]propanoate?
The InChIKey is OZHNOUORGDOIHR-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-3-22(28)27-16-14-25(15-17-27,21-12-8-5-9-13-21)24(30)26-19(2)23(29)31-18-20-10-6-4-7-11-20/h3-13,19H,1,14-18H2,2H3,(H,26,30)/t19-/m1/s1.
What are the key properties of benzyl (2R)-2-[(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)amino]propanoate?
benzyl (2R)-2-[(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)amino]propanoate has a molecular weight of 420.51 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)amino]propanoate is sourced from PubChem (CID 166412679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).