tert-butyl N-(4,4-diethoxybutyl)carbamate

C13H27NO4 — CID 11196290

IUPACtert-butyl N-(4,4-diethoxybutyl)carbamate
SMILESCCOC(CCCNC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C13H27NO4/c1-6-16-11(17-7-2)9-8-10-14-12(15)18-13(3,4)5/h11H,6-10H2,1-5H3,(H,14,15)
InChIKeyYXAHNXAFHCYWIT-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.69
Rot. Bonds8

About tert-butyl N-(4,4-diethoxybutyl)carbamate

tert-butyl N-(4,4-diethoxybutyl)carbamate (PubChem CID 11196290) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is tert-butyl N-(4,4-diethoxybutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4,4-diethoxybutyl)carbamate
PubChem CID11196290
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Nametert-butyl N-(4,4-diethoxybutyl)carbamate
SMILESCCOC(CCCNC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C13H27NO4/c1-6-16-11(17-7-2)9-8-10-14-12(15)18-13(3,4)5/h11H,6-10H2,1-5H3,(H,14,15)
InChIKeyYXAHNXAFHCYWIT-UHFFFAOYSA-N
XLogP2.69
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4S)-4-hydroxyhexyl]carbamate
CID 101456179
1,3-dihydroxypropan-2-yl N-(4,4-diethoxybutyl)carbamate
CID 140503778
ethyl 2-(2,3-diethoxy-3-oxopropoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 54477505
1-(4,4-diethoxybutyl)-3-ethylurea
CID 10988136
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate
CID 168910124
tert-butyl N-[(4S)-4,5-dihydroxypentyl]carbamate
CID 89422751
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate
CID 139570514
tert-butyl N-(3-ethoxypropyl)carbamate
CID 63787963
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(propan-2-ylamino)pentanoate
CID 140629551
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4,4-diethoxybutyl)carbamate?
The IUPAC name of tert-butyl N-(4,4-diethoxybutyl)carbamate (CID 11196290) is tert-butyl N-(4,4-diethoxybutyl)carbamate.
What is the SMILES notation for tert-butyl N-(4,4-diethoxybutyl)carbamate?
The canonical SMILES for tert-butyl N-(4,4-diethoxybutyl)carbamate is CCOC(CCCNC(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl N-(4,4-diethoxybutyl)carbamate?
The InChIKey is YXAHNXAFHCYWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4/c1-6-16-11(17-7-2)9-8-10-14-12(15)18-13(3,4)5/h11H,6-10H2,1-5H3,(H,14,15).
What are the key properties of tert-butyl N-(4,4-diethoxybutyl)carbamate?
tert-butyl N-(4,4-diethoxybutyl)carbamate has a molecular weight of 261.36 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4,4-diethoxybutyl)carbamate is sourced from PubChem (CID 11196290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).