tert-butyl N-[(2-methyloxiran-2-yl)methyl]carbamate

C9H17NO3 — CID 10012687

IUPACtert-butyl N-[(2-methyloxiran-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(C)CO1
InChIInChI=1S/C9H17NO3/c1-8(2,3)13-7(11)10-5-9(4)6-12-9/h5-6H2,1-4H3,(H,10,11)
InChIKeyKHNXOQGYXTWJOP-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.30
Rot. Bonds2

About tert-butyl N-[(2-methyloxiran-2-yl)methyl]carbamate

tert-butyl N-[(2-methyloxiran-2-yl)methyl]carbamate (PubChem CID 10012687) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is tert-butyl N-[(2-methyloxiran-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methyloxiran-2-yl)methyl]carbamate
PubChem CID10012687
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nametert-butyl N-[(2-methyloxiran-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(C)CO1
InChIInChI=1S/C9H17NO3/c1-8(2,3)13-7(11)10-5-9(4)6-12-9/h5-6H2,1-4H3,(H,10,11)
InChIKeyKHNXOQGYXTWJOP-UHFFFAOYSA-N
XLogP1.30
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl N-(2-oxiranylmethyl)carbamate
CID 11062891
tert-Butyl [2-(2-aminoethoxy)ethyl]carbamate
CID 12106198
(S)-N-Boc-2,3-epoxypropylamine
CID 10080852
tert-butyl N-methyl-N-(oxiran-2-ylmethyl)carbamate
CID 15689285
tert-butyl N-[2-(3-aminopropoxy)ethyl]carbamate
CID 45092310
tert-butyl N-(2-(2-(methylamino)ethoxy)ethyl)carbamate
CID 66545649
tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149
tert-butyl N-{3-[2-(methylamino)ethoxy]propyl}carbamate
CID 165942533
tert-butyl N-(4-amino-2-methoxybutyl)carbamate
CID 117273632
tert-butyl N-(3-amino-2-methoxy-2-methylpropyl)carbamate
CID 165711192
tert-butylN-[2-(3-aminopropoxy)ethyl]carbamatehydrochloride
CID 165810463
tert-butyl N-methyl-N-(3-(2-(methylamino)ethoxy)propyl)carbamate
CID 165940571

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methyloxiran-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methyloxiran-2-yl)methyl]carbamate (CID 10012687) is tert-butyl N-[(2-methyloxiran-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methyloxiran-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methyloxiran-2-yl)methyl]carbamate is CC(C)(C)OC(=O)NCC1(C)CO1.
What is the InChIKey of tert-butyl N-[(2-methyloxiran-2-yl)methyl]carbamate?
The InChIKey is KHNXOQGYXTWJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-8(2,3)13-7(11)10-5-9(4)6-12-9/h5-6H2,1-4H3,(H,10,11).
What are the key properties of tert-butyl N-[(2-methyloxiran-2-yl)methyl]carbamate?
tert-butyl N-[(2-methyloxiran-2-yl)methyl]carbamate has a molecular weight of 187.24 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methyloxiran-2-yl)methyl]carbamate is sourced from PubChem (CID 10012687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).