2-(2-oxopyrrolidin-1-yl)ethyl (Z)-2-cyano-3-phenylprop-2-enoate

C16H16N2O3 — CID 2408460

IUPAC2-(2-oxopyrrolidin-1-yl)ethyl (Z)-2-cyano-3-phenylprop-2-enoate
SMILESN#C/C(=C/c1ccccc1)C(=O)OCCN1CCCC1=O
InChIInChI=1S/C16H16N2O3/c17-12-14(11-13-5-2-1-3-6-13)16(20)21-10-9-18-8-4-7-15(18)19/h1-3,5-6,11H,4,7-10H2/b14-11-
InChIKeyVCQICRVVLVOSQV-KAMYIIQDSA-N
MW284.31 g/mol
LogP1.76
Rot. Bonds5

About 2-(2-oxopyrrolidin-1-yl)ethyl (Z)-2-cyano-3-phenylprop-2-enoate

2-(2-oxopyrrolidin-1-yl)ethyl (Z)-2-cyano-3-phenylprop-2-enoate (PubChem CID 2408460) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-(2-oxopyrrolidin-1-yl)ethyl (Z)-2-cyano-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-(2-oxopyrrolidin-1-yl)ethyl (Z)-2-cyano-3-phenylprop-2-enoate
PubChem CID2408460
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name2-(2-oxopyrrolidin-1-yl)ethyl (Z)-2-cyano-3-phenylprop-2-enoate
SMILESN#C/C(=C/c1ccccc1)C(=O)OCCN1CCCC1=O
InChIInChI=1S/C16H16N2O3/c17-12-14(11-13-5-2-1-3-6-13)16(20)21-10-9-18-8-4-7-15(18)19/h1-3,5-6,11H,4,7-10H2/b14-11-
InChIKeyVCQICRVVLVOSQV-KAMYIIQDSA-N
XLogP1.76
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
2-(2-oxopyrrolidin-1-yl)ethyl N-phenylcarbamate
CID 117060433
2-(2-oxopyrrolidin-1-yl)ethyl carbamate
CID 118350046
4-O-benzyl 1-O-[2-(2-oxopiperidin-1-yl)ethyl] 2-methylidenebutanedioate
CID 100913900
2-(1,3-dioxoisoindol-2-yl)ethyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506231
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644599
(4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate
CID 4200264
(1-methylpiperidin-3-yl) (E)-2-cyano-3-phenylprop-2-enoate
CID 6289857
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9416737
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
(Z)-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pent-3-enoic acid
CID 145314565
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyano-3-phenylprop-2-enoate
CID 3690385

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl (Z)-2-cyano-3-phenylprop-2-enoate?
The IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl (Z)-2-cyano-3-phenylprop-2-enoate (CID 2408460) is 2-(2-oxopyrrolidin-1-yl)ethyl (Z)-2-cyano-3-phenylprop-2-enoate.
What is the SMILES notation for 2-(2-oxopyrrolidin-1-yl)ethyl (Z)-2-cyano-3-phenylprop-2-enoate?
The canonical SMILES for 2-(2-oxopyrrolidin-1-yl)ethyl (Z)-2-cyano-3-phenylprop-2-enoate is N#C/C(=C/c1ccccc1)C(=O)OCCN1CCCC1=O.
What is the InChIKey of 2-(2-oxopyrrolidin-1-yl)ethyl (Z)-2-cyano-3-phenylprop-2-enoate?
The InChIKey is VCQICRVVLVOSQV-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-12-14(11-13-5-2-1-3-6-13)16(20)21-10-9-18-8-4-7-15(18)19/h1-3,5-6,11H,4,7-10H2/b14-11-.
What are the key properties of 2-(2-oxopyrrolidin-1-yl)ethyl (Z)-2-cyano-3-phenylprop-2-enoate?
2-(2-oxopyrrolidin-1-yl)ethyl (Z)-2-cyano-3-phenylprop-2-enoate has a molecular weight of 284.31 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidin-1-yl)ethyl (Z)-2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 2408460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).