ethyl 2-[(5-chloro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoate

C16H22ClNO3 — CID 116537564

IUPACethyl 2-[(5-chloro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)Nc1cc(Cl)ccc1C)C(C)(C)C
InChIInChI=1S/C16H22ClNO3/c1-6-21-15(20)13(16(3,4)5)14(19)18-12-9-11(17)8-7-10(12)2/h7-9,13H,6H2,1-5H3,(H,18,19)
InChIKeyPXBSEUMAYDVXMN-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.81
Rot. Bonds4

About ethyl 2-[(5-chloro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoate

ethyl 2-[(5-chloro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoate (PubChem CID 116537564) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoate
PubChem CID116537564
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nameethyl 2-[(5-chloro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)Nc1cc(Cl)ccc1C)C(C)(C)C
InChIInChI=1S/C16H22ClNO3/c1-6-21-15(20)13(16(3,4)5)14(19)18-12-9-11(17)8-7-10(12)2/h7-9,13H,6H2,1-5H3,(H,18,19)
InChIKeyPXBSEUMAYDVXMN-UHFFFAOYSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.81
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 2-[(2-chloro-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate
CID 104918215
ethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537647
ethyl 2-[(3-chloro-4-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537724
ethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537679
ethyl 2-[(2-bromo-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116538239
3-amino-N-(5-chloro-2-methylphenyl)-2-methoxypropanamide
CID 106111180
(2S)-2-bromo-N-(5-chloro-2-methylphenyl)propanamide
CID 94063637
ethyl 4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431198
3-amino-N-(5-chloro-2-methylphenyl)-2,2-dimethylpropanamide;hydrochloride
CID 119676324
N-(5-chloro-2-methylphenyl)-2-methyl-3-(methylamino)propanamide
CID 79195653
1-(5-chloro-2-methylphenyl)-3-(2-ethoxyethyl)urea
CID 3671934
N-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 42939063

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[(5-chloro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoate (CID 116537564) is ethyl 2-[(5-chloro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[(5-chloro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[(5-chloro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)Nc1cc(Cl)ccc1C)C(C)(C)C.
What is the InChIKey of ethyl 2-[(5-chloro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoate?
The InChIKey is PXBSEUMAYDVXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-6-21-15(20)13(16(3,4)5)14(19)18-12-9-11(17)8-7-10(12)2/h7-9,13H,6H2,1-5H3,(H,18,19).
What are the key properties of ethyl 2-[(5-chloro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[(5-chloro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoate has a molecular weight of 311.81 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 116537564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).