tert-butyl N-methyl-N-(3-propan-2-yloxypropyl)carbamate

C12H25NO3 — CID 131162527

IUPACtert-butyl N-methyl-N-(3-propan-2-yloxypropyl)carbamate
SMILESCC(C)OCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3/c1-10(2)15-9-7-8-13(6)11(14)16-12(3,4)5/h10H,7-9H2,1-6H3
InChIKeyBULWBQTUBQJNAD-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.67
Rot. Bonds5

About tert-butyl N-methyl-N-(3-propan-2-yloxypropyl)carbamate

tert-butyl N-methyl-N-(3-propan-2-yloxypropyl)carbamate (PubChem CID 131162527) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(3-propan-2-yloxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(3-propan-2-yloxypropyl)carbamate
PubChem CID131162527
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Nametert-butyl N-methyl-N-(3-propan-2-yloxypropyl)carbamate
SMILESCC(C)OCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3/c1-10(2)15-9-7-8-13(6)11(14)16-12(3,4)5/h10H,7-9H2,1-6H3
InChIKeyBULWBQTUBQJNAD-UHFFFAOYSA-N
XLogP2.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(3-propan-2-yloxypropyl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(3-propan-2-yloxypropyl)carbamate (CID 131162527) is tert-butyl N-methyl-N-(3-propan-2-yloxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(3-propan-2-yloxypropyl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(3-propan-2-yloxypropyl)carbamate is CC(C)OCCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-(3-propan-2-yloxypropyl)carbamate?
The InChIKey is BULWBQTUBQJNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-10(2)15-9-7-8-13(6)11(14)16-12(3,4)5/h10H,7-9H2,1-6H3.
What are the key properties of tert-butyl N-methyl-N-(3-propan-2-yloxypropyl)carbamate?
tert-butyl N-methyl-N-(3-propan-2-yloxypropyl)carbamate has a molecular weight of 231.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(3-propan-2-yloxypropyl)carbamate is sourced from PubChem (CID 131162527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).