diethyl (Z)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methylamino]-3-cyanobut-2-enedioate

C21H27N3O4 — CID 102312871

IUPACdiethyl (Z)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methylamino]-3-cyanobut-2-enedioate
SMILESCCOC(=O)/C(C#N)=C(\NC[C@@H]1CCCN1Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C21H27N3O4/c1-3-27-20(25)18(13-22)19(21(26)28-4-2)23-14-17-11-8-12-24(17)15-16-9-6-5-7-10-16/h5-7,9-10,17,23H,3-4,8,11-12,14-15H2,1-2H3/b19-18-/t17-/m0/s1
InChIKeyRDWDRDCEMCEAJE-NSURYPBFSA-N
MW385.46 g/mol
LogP2.14
Rot. Bonds9

About diethyl (Z)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methylamino]-3-cyanobut-2-enedioate

diethyl (Z)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methylamino]-3-cyanobut-2-enedioate (PubChem CID 102312871) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is diethyl (Z)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methylamino]-3-cyanobut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methylamino]-3-cyanobut-2-enedioate
PubChem CID102312871
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Namediethyl (Z)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methylamino]-3-cyanobut-2-enedioate
SMILESCCOC(=O)/C(C#N)=C(\NC[C@@H]1CCCN1Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C21H27N3O4/c1-3-27-20(25)18(13-22)19(21(26)28-4-2)23-14-17-11-8-12-24(17)15-16-9-6-5-7-10-16/h5-7,9-10,17,23H,3-4,8,11-12,14-15H2,1-2H3/b19-18-/t17-/m0/s1
InChIKeyRDWDRDCEMCEAJE-NSURYPBFSA-N
XLogP2.14
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide;dihydrochloride
CID 119888694
3-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide
CID 119888709
ethyl 1-[N-[(1-benzylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157897
N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]prop-2-enamide
CID 167927460
N-[(1-benzylpiperidin-2-yl)methyl]-2-ethylbutanamide
CID 60595063
N-[(1-benzylpyrrolidin-2-yl)methyl]-1-propanoylpyrrolidine-3-carboxamide
CID 136516685
N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]ethanamine
CID 94499350
N-[(1-benzylpyrrolidin-2-yl)methyl]-1-hydroxycyclopentane-1-carboxamide
CID 111336713
N'-(4-acetamidophenyl)-N-[(1-benzylpyrrolidin-2-yl)methyl]oxamide
CID 166207297
N-[(1-benzylpiperidin-2-yl)methyl]-2-(cyclopropylmethoxy)propanamide
CID 86853824
4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile
CID 133458156
ethyl N-[(1-benzylpyrrolidine-2-carbonyl)amino]carbamate
CID 60579128

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methylamino]-3-cyanobut-2-enedioate?
The IUPAC name of diethyl (Z)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methylamino]-3-cyanobut-2-enedioate (CID 102312871) is diethyl (Z)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methylamino]-3-cyanobut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methylamino]-3-cyanobut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methylamino]-3-cyanobut-2-enedioate is CCOC(=O)/C(C#N)=C(\NC[C@@H]1CCCN1Cc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methylamino]-3-cyanobut-2-enedioate?
The InChIKey is RDWDRDCEMCEAJE-NSURYPBFSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-3-27-20(25)18(13-22)19(21(26)28-4-2)23-14-17-11-8-12-24(17)15-16-9-6-5-7-10-16/h5-7,9-10,17,23H,3-4,8,11-12,14-15H2,1-2H3/b19-18-/t17-/m0/s1.
What are the key properties of diethyl (Z)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methylamino]-3-cyanobut-2-enedioate?
diethyl (Z)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methylamino]-3-cyanobut-2-enedioate has a molecular weight of 385.46 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methylamino]-3-cyanobut-2-enedioate is sourced from PubChem (CID 102312871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).