tert-butyl N-(4-cyclohexa-1,3-dien-1-yloxybutyl)carbamate

C15H25NO3 — CID 123172020

IUPACtert-butyl N-(4-cyclohexa-1,3-dien-1-yloxybutyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCOC1=CC=CCC1
InChIInChI=1S/C15H25NO3/c1-15(2,3)19-14(17)16-11-7-8-12-18-13-9-5-4-6-10-13/h4-5,9H,6-8,10-12H2,1-3H3,(H,16,17)
InChIKeyLRXIMTMTZJFAQX-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.54
Rot. Bonds6

About tert-butyl N-(4-cyclohexa-1,3-dien-1-yloxybutyl)carbamate

tert-butyl N-(4-cyclohexa-1,3-dien-1-yloxybutyl)carbamate (PubChem CID 123172020) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl N-(4-cyclohexa-1,3-dien-1-yloxybutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-cyclohexa-1,3-dien-1-yloxybutyl)carbamate
PubChem CID123172020
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nametert-butyl N-(4-cyclohexa-1,3-dien-1-yloxybutyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCOC1=CC=CCC1
InChIInChI=1S/C15H25NO3/c1-15(2,3)19-14(17)16-11-7-8-12-18-13-9-5-4-6-10-13/h4-5,9H,6-8,10-12H2,1-3H3,(H,16,17)
InChIKeyLRXIMTMTZJFAQX-UHFFFAOYSA-N
XLogP3.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorocyclohexa-1,3-dien-1-yl) N-butylcarbamate
CID 90125093
cyclohexa-2,4-dien-1-ylmethyl N-butylcarbamate
CID 59115269
tert-butyl N-(2-phenylethyl)carbamate;rubidium(1+)
CID 59934345
tert-butyl N-(4-cyclohexa-2,4-dien-1-ylidenebutyl)carbamate
CID 91086495
tert-butyl N-(4-ethoxycyclohex-3-en-1-yl)carbamate
CID 91113406
tert-butyl N-(4-cyclohex-3-en-1-yloxybutyl)carbamate
CID 123170006
2-methylbutan-2-yl N-(2-cyclohexa-1,5-dien-1-ylethyl)carbamate
CID 123315770
tert-butyl N-[2-[(3E)-hexa-3,5-dien-3-yl]oxyethyl]carbamate
CID 126731939
tert-butyl N-[4-(4-aminocyclohexa-1,5-dien-1-yl)oxybutyl]carbamate
CID 129142897
tert-butyl N-[(E)-2-[(Z)-2-methoxyethenyl]pent-2-enyl]carbamate
CID 132108902
tert-butyl N-[(Z)-4-cyclohexa-1,5-dien-1-ylbut-3-enyl]carbamate
CID 143058931
tert-butyl N-[(2R)-1-cyclohexa-1,3-dien-1-yloxy-3-methylbutan-2-yl]carbamate
CID 143973016

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-cyclohexa-1,3-dien-1-yloxybutyl)carbamate?
The IUPAC name of tert-butyl N-(4-cyclohexa-1,3-dien-1-yloxybutyl)carbamate (CID 123172020) is tert-butyl N-(4-cyclohexa-1,3-dien-1-yloxybutyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-cyclohexa-1,3-dien-1-yloxybutyl)carbamate?
The canonical SMILES for tert-butyl N-(4-cyclohexa-1,3-dien-1-yloxybutyl)carbamate is CC(C)(C)OC(=O)NCCCCOC1=CC=CCC1.
What is the InChIKey of tert-butyl N-(4-cyclohexa-1,3-dien-1-yloxybutyl)carbamate?
The InChIKey is LRXIMTMTZJFAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-15(2,3)19-14(17)16-11-7-8-12-18-13-9-5-4-6-10-13/h4-5,9H,6-8,10-12H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-(4-cyclohexa-1,3-dien-1-yloxybutyl)carbamate?
tert-butyl N-(4-cyclohexa-1,3-dien-1-yloxybutyl)carbamate has a molecular weight of 267.37 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-cyclohexa-1,3-dien-1-yloxybutyl)carbamate is sourced from PubChem (CID 123172020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).