methyl N-tert-butyl-N-(3-oxopropyl)carbamate

C9H17NO3 — CID 175088328

IUPACmethyl N-tert-butyl-N-(3-oxopropyl)carbamate
SMILESCOC(=O)N(CCC=O)C(C)(C)C
InChIInChI=1S/C9H17NO3/c1-9(2,3)10(6-5-7-11)8(12)13-4/h7H,5-6H2,1-4H3
InChIKeyCPVPPHLUOYILFL-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.44
Rot. Bonds3

About methyl N-tert-butyl-N-(3-oxopropyl)carbamate

methyl N-tert-butyl-N-(3-oxopropyl)carbamate (PubChem CID 175088328) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl N-tert-butyl-N-(3-oxopropyl)carbamate.

Molecular Properties

Compound Namemethyl N-tert-butyl-N-(3-oxopropyl)carbamate
PubChem CID175088328
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl N-tert-butyl-N-(3-oxopropyl)carbamate
SMILESCOC(=O)N(CCC=O)C(C)(C)C
InChIInChI=1S/C9H17NO3/c1-9(2,3)10(6-5-7-11)8(12)13-4/h7H,5-6H2,1-4H3
InChIKeyCPVPPHLUOYILFL-UHFFFAOYSA-N
XLogP1.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N-tert-butyl-N-(3-oxopropyl)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

methyl N-(2-bromoethyl)-N-tert-butylcarbamate
CID 57482630
methyl N-tert-butyl-N-[2-(tert-butylamino)ethyl]carbamate
CID 142741327
methyl N-[4-[acetyl(ethyl)amino]-4-oxobutyl]-N-tert-butylcarbamate
CID 178179531
tert-butyl N-(3-oxopropyl)-N-propan-2-ylcarbamate
CID 105468762
methyl N-(azetidin-3-ylmethyl)-N-tert-butylcarbamate
CID 145349487
tert-butyl N-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]carbamate
CID 107444446
tert-butyl N-tert-butyl-N-[2-(methoxyamino)ethyl]carbamate
CID 107445980
methyl N,N-ditert-butylcarbamate
CID 12567954
tert-butyl N-tert-butyl-N-[2-[(2-hydroxy-3-methoxypropyl)amino]ethyl]carbamate
CID 107445688
methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate
CID 142744297
tert-butyl N-tert-butyl-N-[2-(cyclopropylmethylamino)ethyl]carbamate
CID 107444454
tert-butyl N-tert-butyl-N-[2-(2-methoxypropylamino)ethyl]carbamate
CID 107446261

Frequently Asked Questions

What is the IUPAC name of methyl N-tert-butyl-N-(3-oxopropyl)carbamate?
The IUPAC name of methyl N-tert-butyl-N-(3-oxopropyl)carbamate (CID 175088328) is methyl N-tert-butyl-N-(3-oxopropyl)carbamate.
What is the SMILES notation for methyl N-tert-butyl-N-(3-oxopropyl)carbamate?
The canonical SMILES for methyl N-tert-butyl-N-(3-oxopropyl)carbamate is COC(=O)N(CCC=O)C(C)(C)C.
What is the InChIKey of methyl N-tert-butyl-N-(3-oxopropyl)carbamate?
The InChIKey is CPVPPHLUOYILFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2,3)10(6-5-7-11)8(12)13-4/h7H,5-6H2,1-4H3.
What are the key properties of methyl N-tert-butyl-N-(3-oxopropyl)carbamate?
methyl N-tert-butyl-N-(3-oxopropyl)carbamate has a molecular weight of 187.24 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-tert-butyl-N-(3-oxopropyl)carbamate is sourced from PubChem (CID 175088328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).