ethyl 2-[(2,4-dimethylcyclohexyl)carbamoyl]-3,3-dimethylbutanoate

C17H31NO3 — CID 116538093

IUPACethyl 2-[(2,4-dimethylcyclohexyl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NC1CCC(C)CC1C)C(C)(C)C
InChIInChI=1S/C17H31NO3/c1-7-21-16(20)14(17(4,5)6)15(19)18-13-9-8-11(2)10-12(13)3/h11-14H,7-10H2,1-6H3,(H,18,19)
InChIKeyAHSFSRAGIYBQTL-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.15
Rot. Bonds4

About ethyl 2-[(2,4-dimethylcyclohexyl)carbamoyl]-3,3-dimethylbutanoate

ethyl 2-[(2,4-dimethylcyclohexyl)carbamoyl]-3,3-dimethylbutanoate (PubChem CID 116538093) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is ethyl 2-[(2,4-dimethylcyclohexyl)carbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(2,4-dimethylcyclohexyl)carbamoyl]-3,3-dimethylbutanoate
PubChem CID116538093
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nameethyl 2-[(2,4-dimethylcyclohexyl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NC1CCC(C)CC1C)C(C)(C)C
InChIInChI=1S/C17H31NO3/c1-7-21-16(20)14(17(4,5)6)15(19)18-13-9-8-11(2)10-12(13)3/h11-14H,7-10H2,1-6H3,(H,18,19)
InChIKeyAHSFSRAGIYBQTL-UHFFFAOYSA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.15
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

(2R)-2-amino-N-(2,4-dimethylcyclohexyl)pentanamide
CID 103796818
(2S)-2-amino-N-(2,4-dimethylcyclohexyl)pentanamide
CID 107569791
(2S)-2-amino-N-(2,4-dimethylcyclohexyl)-3-methylbutanamide
CID 63999963
2-(aminomethyl)-N-(2,4-dimethylcyclohexyl)-3-methylbutanamide
CID 63996094
ethyl 3,3-dimethyl-2-(oxolan-3-ylcarbamoyl)butanoate
CID 116538202
ethyl 3-[(2,4-dimethylcyclohexyl)amino]-2-methylpropanoate
CID 63995099
N-(2,4-dimethylcyclohexyl)-3-(ethylamino)-2-methylpropanamide
CID 63998973
ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116538085
ethyl 2-[(2,2-dimethyloxan-4-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116538247
1-(2,4-dimethylcyclohexyl)-3-ethylurea
CID 115626414
4-amino-N-(2,4-dimethylcyclohexyl)butanamide
CID 63997351
2-cyano-N-(2,4-dimethylcyclohexyl)propanamide
CID 63997154

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,4-dimethylcyclohexyl)carbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[(2,4-dimethylcyclohexyl)carbamoyl]-3,3-dimethylbutanoate (CID 116538093) is ethyl 2-[(2,4-dimethylcyclohexyl)carbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[(2,4-dimethylcyclohexyl)carbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[(2,4-dimethylcyclohexyl)carbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)NC1CCC(C)CC1C)C(C)(C)C.
What is the InChIKey of ethyl 2-[(2,4-dimethylcyclohexyl)carbamoyl]-3,3-dimethylbutanoate?
The InChIKey is AHSFSRAGIYBQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-7-21-16(20)14(17(4,5)6)15(19)18-13-9-8-11(2)10-12(13)3/h11-14H,7-10H2,1-6H3,(H,18,19).
What are the key properties of ethyl 2-[(2,4-dimethylcyclohexyl)carbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[(2,4-dimethylcyclohexyl)carbamoyl]-3,3-dimethylbutanoate has a molecular weight of 297.44 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,4-dimethylcyclohexyl)carbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 116538093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).