tert-butyl N-[3-(2-ethenoxycyclohexyl)propyl]carbamate

C16H29NO3 — CID 76712693

IUPACtert-butyl N-[3-(2-ethenoxycyclohexyl)propyl]carbamate
SMILESC=COC1CCCCC1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO3/c1-5-19-14-11-7-6-9-13(14)10-8-12-17-15(18)20-16(2,3)4/h5,13-14H,1,6-12H2,2-4H3,(H,17,18)
InChIKeyJYKKMAZFBZYOFR-UHFFFAOYSA-N
MW283.41 g/mol
LogP4.01
Rot. Bonds6

About tert-butyl N-[3-(2-ethenoxycyclohexyl)propyl]carbamate

tert-butyl N-[3-(2-ethenoxycyclohexyl)propyl]carbamate (PubChem CID 76712693) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is tert-butyl N-[3-(2-ethenoxycyclohexyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-ethenoxycyclohexyl)propyl]carbamate
PubChem CID76712693
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nametert-butyl N-[3-(2-ethenoxycyclohexyl)propyl]carbamate
SMILESC=COC1CCCCC1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO3/c1-5-19-14-11-7-6-9-13(14)10-8-12-17-15(18)20-16(2,3)4/h5,13-14H,1,6-12H2,2-4H3,(H,17,18)
InChIKeyJYKKMAZFBZYOFR-UHFFFAOYSA-N
XLogP4.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl [2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cycloheptyl] carbonate
CID 123999633
tert-butyl N-[(2R)-4-[(1S,2S)-2-ethenoxycyclohexyl]butan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(1S,2S)-2-(2-hydroxyethoxy)cyclohexyl]butan-2-yl]carbamate
CID 159726518
(1-deuterio-2-methylpropan-2-yl) N-(3-cyclohexylpropyl)carbamate
CID 164901187
tert-butyl N-[3-(1-ethylpiperidin-2-yl)propyl]carbamate
CID 83982209
tert-butyl N-[3-(cyclopentylmethylamino)propyl]carbamate;hydrochloride
CID 119031291
tert-butyl N-[6-(cyclohexylamino)hexyl]carbamate
CID 10590220
tert-butyl N-[4-(cyclobutylamino)butyl]carbamate
CID 130986034
tert-butyl N-[2-[(2-methylcyclohexyl)methylamino]ethyl]carbamate
CID 112688812
tert-butyl N-[3-(4-amino-2-oxopyrrolidin-1-yl)propyl]carbamate
CID 168699074
tert-butyl N-[2-(cyclododecylamino)ethyl]carbamate
CID 107241352
tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate
CID 54459116
tert-butyl N-[2-(2-propan-2-ylpiperidin-3-yl)ethyl]carbamate
CID 84809179

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-ethenoxycyclohexyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-ethenoxycyclohexyl)propyl]carbamate (CID 76712693) is tert-butyl N-[3-(2-ethenoxycyclohexyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-ethenoxycyclohexyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-ethenoxycyclohexyl)propyl]carbamate is C=COC1CCCCC1CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(2-ethenoxycyclohexyl)propyl]carbamate?
The InChIKey is JYKKMAZFBZYOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-5-19-14-11-7-6-9-13(14)10-8-12-17-15(18)20-16(2,3)4/h5,13-14H,1,6-12H2,2-4H3,(H,17,18).
What are the key properties of tert-butyl N-[3-(2-ethenoxycyclohexyl)propyl]carbamate?
tert-butyl N-[3-(2-ethenoxycyclohexyl)propyl]carbamate has a molecular weight of 283.41 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-ethenoxycyclohexyl)propyl]carbamate is sourced from PubChem (CID 76712693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).