ethyl 2-chloro-5-[(2-ethoxycarbonylcyclopenten-1-yl)carbamoylamino]benzoate

C18H21ClN2O5 — CID 21270704

IUPACethyl 2-chloro-5-[(2-ethoxycarbonylcyclopenten-1-yl)carbamoylamino]benzoate
SMILESCCOC(=O)C1=C(NC(=O)Nc2ccc(Cl)c(C(=O)OCC)c2)CCC1
InChIInChI=1S/C18H21ClN2O5/c1-3-25-16(22)12-6-5-7-15(12)21-18(24)20-11-8-9-14(19)13(10-11)17(23)26-4-2/h8-10H,3-7H2,1-2H3,(H2,20,21,24)
InChIKeyHMALGEWIOKKYSZ-UHFFFAOYSA-N
MW380.83 g/mol
LogP3.64
Rot. Bonds6

About ethyl 2-chloro-5-[(2-ethoxycarbonylcyclopenten-1-yl)carbamoylamino]benzoate

ethyl 2-chloro-5-[(2-ethoxycarbonylcyclopenten-1-yl)carbamoylamino]benzoate (PubChem CID 21270704) has the molecular formula C18H21ClN2O5 and a molecular weight of 380.83 g/mol. Its IUPAC name is ethyl 2-chloro-5-[(2-ethoxycarbonylcyclopenten-1-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[(2-ethoxycarbonylcyclopenten-1-yl)carbamoylamino]benzoate
PubChem CID21270704
Molecular FormulaC18H21ClN2O5
Molecular Weight380.83 g/mol
Exact Mass380.11
IUPAC Nameethyl 2-chloro-5-[(2-ethoxycarbonylcyclopenten-1-yl)carbamoylamino]benzoate
SMILESCCOC(=O)C1=C(NC(=O)Nc2ccc(Cl)c(C(=O)OCC)c2)CCC1
InChIInChI=1S/C18H21ClN2O5/c1-3-25-16(22)12-6-5-7-15(12)21-18(24)20-11-8-9-14(19)13(10-11)17(23)26-4-2/h8-10H,3-7H2,1-2H3,(H2,20,21,24)
InChIKeyHMALGEWIOKKYSZ-UHFFFAOYSA-N
XLogP3.64
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-chloro-5-[(3-ethoxy-3-oxoprop-1-enyl)carbamoylamino]benzoate
CID 54346642
ethyl 2-chloro-4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoate
CID 11654003
ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
CID 100583084
ethyl 5-[[2-(2-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoate
CID 3505157
ethyl 2-chloro-5-[[2-(ethoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate
CID 72911921
ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate
CID 100609315
ethyl 2-chloro-5-[(2-methoxybenzoyl)amino]benzoate
CID 507323
ethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate
CID 100770740
ethyl 4-[(4-chloro-3-methoxyphenyl)carbamoylamino]benzoate
CID 23881279
2-chloro-4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 143182996
ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate
CID 47064806
ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate
CID 100589294

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[(2-ethoxycarbonylcyclopenten-1-yl)carbamoylamino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[(2-ethoxycarbonylcyclopenten-1-yl)carbamoylamino]benzoate (CID 21270704) is ethyl 2-chloro-5-[(2-ethoxycarbonylcyclopenten-1-yl)carbamoylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[(2-ethoxycarbonylcyclopenten-1-yl)carbamoylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[(2-ethoxycarbonylcyclopenten-1-yl)carbamoylamino]benzoate is CCOC(=O)C1=C(NC(=O)Nc2ccc(Cl)c(C(=O)OCC)c2)CCC1.
What is the InChIKey of ethyl 2-chloro-5-[(2-ethoxycarbonylcyclopenten-1-yl)carbamoylamino]benzoate?
The InChIKey is HMALGEWIOKKYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5/c1-3-25-16(22)12-6-5-7-15(12)21-18(24)20-11-8-9-14(19)13(10-11)17(23)26-4-2/h8-10H,3-7H2,1-2H3,(H2,20,21,24).
What are the key properties of ethyl 2-chloro-5-[(2-ethoxycarbonylcyclopenten-1-yl)carbamoylamino]benzoate?
ethyl 2-chloro-5-[(2-ethoxycarbonylcyclopenten-1-yl)carbamoylamino]benzoate has a molecular weight of 380.83 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[(2-ethoxycarbonylcyclopenten-1-yl)carbamoylamino]benzoate is sourced from PubChem (CID 21270704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).