ethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate

C9H17NO3 — CID 91015345

IUPACethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate
SMILESCCOC(=O)NC(C=O)C(C)(C)C
InChIInChI=1S/C9H17NO3/c1-5-13-8(12)10-7(6-11)9(2,3)4/h6-7H,5H2,1-4H3,(H,10,12)
InChIKeyNCGIPTVDMVLCAH-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.35
Rot. Bonds3

About ethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate

ethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate (PubChem CID 91015345) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate
PubChem CID91015345
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate
SMILESCCOC(=O)NC(C=O)C(C)(C)C
InChIInChI=1S/C9H17NO3/c1-5-13-8(12)10-7(6-11)9(2,3)4/h6-7H,5H2,1-4H3,(H,10,12)
InChIKeyNCGIPTVDMVLCAH-UHFFFAOYSA-N
XLogP1.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-ethyl N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamothioate
CID 59880553
ethyl 2-formyl-3,3-dimethylbutanoate
CID 90419513
ethyl N-propan-2-ylcarbamate;hydrochloride
CID 23364233
ethyl N-[1-(ethoxycarbonylamino)-2-sulfanylideneethyl]carbamate
CID 123793840
[3-[[(2R)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamic acid
CID 87561975
butyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate
CID 91713763
ethyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 15726645
ethyl N-(1-hydroxypropyl)carbamate
CID 87232302
ethyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 130166517
ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate
CID 59090885
ethyl N-(1-amino-3-methylbutan-2-yl)carbamate
CID 62314871
ethyl N-(2,2,2-tribromo-1-hydroxyethyl)carbamate
CID 3284274

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate?
The IUPAC name of ethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate (CID 91015345) is ethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate.
What is the SMILES notation for ethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate?
The canonical SMILES for ethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate is CCOC(=O)NC(C=O)C(C)(C)C.
What is the InChIKey of ethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate?
The InChIKey is NCGIPTVDMVLCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-13-8(12)10-7(6-11)9(2,3)4/h6-7H,5H2,1-4H3,(H,10,12).
What are the key properties of ethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate?
ethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate has a molecular weight of 187.24 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate is sourced from PubChem (CID 91015345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).