(Z)-4-[[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid

C16H22N2O7 — CID 156509787

IUPAC(Z)-4-[[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCC1CCC(C(=O)ON2C(=O)CCC2O)CC1
InChIInChI=1S/C16H22N2O7/c19-12(5-8-15(22)23)17-9-10-1-3-11(4-2-10)16(24)25-18-13(20)6-7-14(18)21/h5,8,10-11,13,20H,1-4,6-7,9H2,(H,17,19)(H,22,23)/b8-5-
InChIKeyYSQJWULMSPLLLN-YVMONPNESA-N
MW354.36 g/mol
LogP-0.05
Rot. Bonds6

About (Z)-4-[[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid

(Z)-4-[[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid (PubChem CID 156509787) has the molecular formula C16H22N2O7 and a molecular weight of 354.36 g/mol. Its IUPAC name is (Z)-4-[[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid
PubChem CID156509787
Molecular FormulaC16H22N2O7
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Name(Z)-4-[[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCC1CCC(C(=O)ON2C(=O)CCC2O)CC1
InChIInChI=1S/C16H22N2O7/c19-12(5-8-15(22)23)17-9-10-1-3-11(4-2-10)16(24)25-18-13(20)6-7-14(18)21/h5,8,10-11,13,20H,1-4,6-7,9H2,(H,17,19)(H,22,23)/b8-5-
InChIKeyYSQJWULMSPLLLN-YVMONPNESA-N
XLogP-0.05
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-4-[[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

CID 21195141
CID 21195141
CID 56650174
CID 56650174
CID 88918448
CID 88918448
CID 134396496
CID 134396496
CID 146387569
CID 146387569
CID 146387571
CID 146387571
CID 153547022
CID 153547022
CID 153646912
CID 153646912
CID 155321970
CID 155321970
CID 163421428
CID 163421428
CID 169691486
CID 169691486

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid (CID 156509787) is (Z)-4-[[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)NCC1CCC(C(=O)ON2C(=O)CCC2O)CC1.
What is the InChIKey of (Z)-4-[[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid?
The InChIKey is YSQJWULMSPLLLN-YVMONPNESA-N. The full InChI is InChI=1S/C16H22N2O7/c19-12(5-8-15(22)23)17-9-10-1-3-11(4-2-10)16(24)25-18-13(20)6-7-14(18)21/h5,8,10-11,13,20H,1-4,6-7,9H2,(H,17,19)(H,22,23)/b8-5-.
What are the key properties of (Z)-4-[[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid?
(Z)-4-[[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid has a molecular weight of 354.36 g/mol, XLogP of -0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 156509787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).