ethyl 2-carbamoyl-4-(4-chlorophenyl)heptanoate

C16H22ClNO3 — CID 23047759

IUPACethyl 2-carbamoyl-4-(4-chlorophenyl)heptanoate
SMILESCCCC(CC(C(N)=O)C(=O)OCC)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO3/c1-3-5-12(11-6-8-13(17)9-7-11)10-14(15(18)19)16(20)21-4-2/h6-9,12,14H,3-5,10H2,1-2H3,(H2,18,19)
InChIKeyNIZWUABZDGNHRU-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.28
Rot. Bonds8

About ethyl 2-carbamoyl-4-(4-chlorophenyl)heptanoate

ethyl 2-carbamoyl-4-(4-chlorophenyl)heptanoate (PubChem CID 23047759) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is ethyl 2-carbamoyl-4-(4-chlorophenyl)heptanoate.

Molecular Properties

Compound Nameethyl 2-carbamoyl-4-(4-chlorophenyl)heptanoate
PubChem CID23047759
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nameethyl 2-carbamoyl-4-(4-chlorophenyl)heptanoate
SMILESCCCC(CC(C(N)=O)C(=O)OCC)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO3/c1-3-5-12(11-6-8-13(17)9-7-11)10-14(15(18)19)16(20)21-4-2/h6-9,12,14H,3-5,10H2,1-2H3,(H2,18,19)
InChIKeyNIZWUABZDGNHRU-UHFFFAOYSA-N
XLogP3.28
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-amino-2-(4-chlorophenyl)propanoate
CID 117536149
Methyl 3-amino-2-(4-chlorophenyl)propanoate
CID 66617901
Ethyl 4-chloro-alpha-[(methylamino)methyl]benzenepropanoate
CID 44890910
Methyl 3-amino-2-[(4-chlorophenyl)methyl]propanoate hydrochloride
CID 138991311
(2R)-3-amino-2-[(4-chlorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 12013693
Ethyl 4-amino-3-(4-chlorophenyl)butanoate
CID 13074186
Ethyl 4-amino-2-(4-chlorophenyl)butanoate
CID 48212
Ethyl 3-amino-2-(4-chloro-3-fluorobenzyl)propanoate
CID 67339471
(3R,4R)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3-methoxypentanamide
CID 124093995
(3R,4R)-5-(4-chlorophenyl)-3-ethoxy-4-(4-fluorophenyl)pentanamide
CID 124093996
(3R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-3-ethoxypentanamide
CID 124094003
1-Fluorobutyl 6-amino-5-(2-chlorophenyl)hexanoate
CID 146368503

Frequently Asked Questions

What is the IUPAC name of ethyl 2-carbamoyl-4-(4-chlorophenyl)heptanoate?
The IUPAC name of ethyl 2-carbamoyl-4-(4-chlorophenyl)heptanoate (CID 23047759) is ethyl 2-carbamoyl-4-(4-chlorophenyl)heptanoate.
What is the SMILES notation for ethyl 2-carbamoyl-4-(4-chlorophenyl)heptanoate?
The canonical SMILES for ethyl 2-carbamoyl-4-(4-chlorophenyl)heptanoate is CCCC(CC(C(N)=O)C(=O)OCC)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-carbamoyl-4-(4-chlorophenyl)heptanoate?
The InChIKey is NIZWUABZDGNHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-3-5-12(11-6-8-13(17)9-7-11)10-14(15(18)19)16(20)21-4-2/h6-9,12,14H,3-5,10H2,1-2H3,(H2,18,19).
What are the key properties of ethyl 2-carbamoyl-4-(4-chlorophenyl)heptanoate?
ethyl 2-carbamoyl-4-(4-chlorophenyl)heptanoate has a molecular weight of 311.81 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-carbamoyl-4-(4-chlorophenyl)heptanoate is sourced from PubChem (CID 23047759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).