(2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide

C14H20N4O4 — CID 70321115

IUPAC(2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)/C=C/C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C14H20N4O4/c15-13(21)9-3-1-7-17(9)11(19)5-6-12(20)18-8-2-4-10(18)14(16)22/h5-6,9-10H,1-4,7-8H2,(H2,15,21)(H2,16,22)/b6-5+/t9-,10-/m0/s1
InChIKeyPZKAMYYJQUJNEL-QEBMPYFUSA-N
MW308.34 g/mol
LogP-1.50
Rot. Bonds4

About (2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide

(2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 70321115) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is (2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide
PubChem CID70321115
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name(2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)/C=C/C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C14H20N4O4/c15-13(21)9-3-1-7-17(9)11(19)5-6-12(20)18-8-2-4-10(18)14(16)22/h5-6,9-10H,1-4,7-8H2,(H2,15,21)(H2,16,22)/b6-5+/t9-,10-/m0/s1
InChIKeyPZKAMYYJQUJNEL-QEBMPYFUSA-N
XLogP-1.50
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-oxaldehydoylpiperidine-2-carboxamide
CID 123380194
(2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxamide;hydrochloride
CID 175720359
1-but-2-ynoylpyrrolidine-2-carboxamide
CID 126990678
methyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 56826287
(2S)-1-(2-bromoacetyl)pyrrolidine-2-carboxamide
CID 11042691
(2R)-1-propanoylpyrrolidine-2-carboxamide
CID 92979578
1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide
CID 89120166
tert-butyl (2S)-1-[(E)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxylate
CID 10835999
1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 142656009
3-(2-carbamoylpyrrolidin-1-yl)-3-oxopropanoic acid
CID 62231270
1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]pyrrolidine-2-carboxamide
CID 166204501
(E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid
CID 60953999

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide (CID 70321115) is (2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)/C=C/C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of (2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is PZKAMYYJQUJNEL-QEBMPYFUSA-N. The full InChI is InChI=1S/C14H20N4O4/c15-13(21)9-3-1-7-17(9)11(19)5-6-12(20)18-8-2-4-10(18)14(16)22/h5-6,9-10H,1-4,7-8H2,(H2,15,21)(H2,16,22)/b6-5+/t9-,10-/m0/s1.
What are the key properties of (2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide?
(2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 308.34 g/mol, XLogP of -1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70321115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).