tert-butyl N-(1-cyclohexa-1,3-dien-1-yl-2-hydroxyethyl)carbamate

C13H21NO3 — CID 123328273

IUPACtert-butyl N-(1-cyclohexa-1,3-dien-1-yl-2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(CO)C1=CC=CCC1
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h4-5,7,11,15H,6,8-9H2,1-3H3,(H,14,16)
InChIKeyVPYWFDXQWUEMSZ-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.15
Rot. Bonds3

About tert-butyl N-(1-cyclohexa-1,3-dien-1-yl-2-hydroxyethyl)carbamate

tert-butyl N-(1-cyclohexa-1,3-dien-1-yl-2-hydroxyethyl)carbamate (PubChem CID 123328273) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl N-(1-cyclohexa-1,3-dien-1-yl-2-hydroxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-cyclohexa-1,3-dien-1-yl-2-hydroxyethyl)carbamate
PubChem CID123328273
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl N-(1-cyclohexa-1,3-dien-1-yl-2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(CO)C1=CC=CCC1
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h4-5,7,11,15H,6,8-9H2,1-3H3,(H,14,16)
InChIKeyVPYWFDXQWUEMSZ-UHFFFAOYSA-N
XLogP2.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

rac-tert-butyl N-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]carbamate
CID 21582704
tert-butyl N-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]carbamate
CID 11413221
tert-butyl N-[(3Z)-5-chloro-4-fluoro-1-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate
CID 130349769
tert-butyl N-[(4E)-5,6-difluoro-1-hydroxy-3-methylidenehepta-4,6-dien-2-yl]carbamate
CID 142559315
tert-butyl N-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate
CID 11184515
tert-butyl N-[(3E)-1-hydroxyhexa-3,5-dien-2-yl]carbamate
CID 121226779
tert-butyl N-[(1S,2R)-2-hydroxycyclohex-3-en-1-yl]carbamate
CID 131070621
tert-butyl N-[(E,2S)-8-fluoro-1-hydroxynon-7-en-2-yl]carbamate
CID 102215825
tert-butyl N-[(Z,2R)-1-hydroxynon-3-en-2-yl]carbamate
CID 11536205
tert-butyl N-[(E,2S)-3-ethyl-1-hydroxypent-3-en-2-yl]carbamate
CID 11770248
2-Methyl-2-propanyl (4-hydroxy-2-cyclohexen-1-yl)carbamate
CID 13294372
cyclohexa-2,4-dien-1-ylmethyl N-(6-hydroxyhexyl)carbamate
CID 21044274

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-cyclohexa-1,3-dien-1-yl-2-hydroxyethyl)carbamate?
The IUPAC name of tert-butyl N-(1-cyclohexa-1,3-dien-1-yl-2-hydroxyethyl)carbamate (CID 123328273) is tert-butyl N-(1-cyclohexa-1,3-dien-1-yl-2-hydroxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-(1-cyclohexa-1,3-dien-1-yl-2-hydroxyethyl)carbamate?
The canonical SMILES for tert-butyl N-(1-cyclohexa-1,3-dien-1-yl-2-hydroxyethyl)carbamate is CC(C)(C)OC(=O)NC(CO)C1=CC=CCC1.
What is the InChIKey of tert-butyl N-(1-cyclohexa-1,3-dien-1-yl-2-hydroxyethyl)carbamate?
The InChIKey is VPYWFDXQWUEMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h4-5,7,11,15H,6,8-9H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-(1-cyclohexa-1,3-dien-1-yl-2-hydroxyethyl)carbamate?
tert-butyl N-(1-cyclohexa-1,3-dien-1-yl-2-hydroxyethyl)carbamate has a molecular weight of 239.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-cyclohexa-1,3-dien-1-yl-2-hydroxyethyl)carbamate is sourced from PubChem (CID 123328273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).