2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]pent-4-enoic acid

C21H33NO5 — CID 19775861

IUPAC2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]pent-4-enoic acid
SMILESC=CCC(CC1(C(=O)NC2CCC(C(=O)OCC)CC2)CCCC1)C(=O)O
InChIInChI=1S/C21H33NO5/c1-3-7-16(18(23)24)14-21(12-5-6-13-21)20(26)22-17-10-8-15(9-11-17)19(25)27-4-2/h3,15-17H,1,4-14H2,2H3,(H,22,26)(H,23,24)
InChIKeyHXYQHQMTLQFNLN-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.45
Rot. Bonds9

About 2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]pent-4-enoic acid

2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]pent-4-enoic acid (PubChem CID 19775861) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]pent-4-enoic acid
PubChem CID19775861
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]pent-4-enoic acid
SMILESC=CCC(CC1(C(=O)NC2CCC(C(=O)OCC)CC2)CCCC1)C(=O)O
InChIInChI=1S/C21H33NO5/c1-3-7-16(18(23)24)14-21(12-5-6-13-21)20(26)22-17-10-8-15(9-11-17)19(25)27-4-2/h3,15-17H,1,4-14H2,2H3,(H,22,26)(H,23,24)
InChIKeyHXYQHQMTLQFNLN-UHFFFAOYSA-N
XLogP3.45
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]pent-4-enoic acid?
The IUPAC name of 2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]pent-4-enoic acid (CID 19775861) is 2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]pent-4-enoic acid.
What is the SMILES notation for 2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]pent-4-enoic acid?
The canonical SMILES for 2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]pent-4-enoic acid is C=CCC(CC1(C(=O)NC2CCC(C(=O)OCC)CC2)CCCC1)C(=O)O.
What is the InChIKey of 2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]pent-4-enoic acid?
The InChIKey is HXYQHQMTLQFNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-3-7-16(18(23)24)14-21(12-5-6-13-21)20(26)22-17-10-8-15(9-11-17)19(25)27-4-2/h3,15-17H,1,4-14H2,2H3,(H,22,26)(H,23,24).
What are the key properties of 2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]pent-4-enoic acid?
2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]pent-4-enoic acid has a molecular weight of 379.50 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]pent-4-enoic acid is sourced from PubChem (CID 19775861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).