ethyl 2-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate

C15H29NO4 — CID 116537917

IUPACethyl 2-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N(CCCO)C(C)C)C(C)(C)C
InChIInChI=1S/C15H29NO4/c1-7-20-14(19)12(15(4,5)6)13(18)16(11(2)3)9-8-10-17/h11-12,17H,7-10H2,1-6H3
InChIKeySEWHCUBBKKOZFB-UHFFFAOYSA-N
MW287.40 g/mol
LogP1.83
Rot. Bonds7

About ethyl 2-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate

ethyl 2-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate (PubChem CID 116537917) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is ethyl 2-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate
PubChem CID116537917
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Nameethyl 2-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N(CCCO)C(C)C)C(C)(C)C
InChIInChI=1S/C15H29NO4/c1-7-20-14(19)12(15(4,5)6)13(18)16(11(2)3)9-8-10-17/h11-12,17H,7-10H2,1-6H3
InChIKeySEWHCUBBKKOZFB-UHFFFAOYSA-N
XLogP1.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116537733
ethyl 2-[cyclobutyl(3-hydroxypropyl)carbamoyl]-3,3-dimethylbutanoate
CID 102865998
(2S)-2-amino-N-(3-hydroxypropyl)-3,3-dimethyl-N-propan-2-ylbutanamide
CID 61158175
N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylpropanamide
CID 61040005
N-(3-hydroxypropyl)-N-propan-2-ylpentanamide
CID 61039653
ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate
CID 116537775
1-(3-hydroxypropyl)-1-propan-2-ylurea
CID 61040269
ethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate
CID 116538257
ethyl 3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]butanoate
CID 116537910
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
ethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537665
5-[3-hydroxypropyl(propan-2-yl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934926

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate (CID 116537917) is ethyl 2-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)N(CCCO)C(C)C)C(C)(C)C.
What is the InChIKey of ethyl 2-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate?
The InChIKey is SEWHCUBBKKOZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-7-20-14(19)12(15(4,5)6)13(18)16(11(2)3)9-8-10-17/h11-12,17H,7-10H2,1-6H3.
What are the key properties of ethyl 2-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate has a molecular weight of 287.40 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 116537917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).