tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate

C12H21NO4 — CID 15768172

IUPACtert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CC(O)C=CC(O)C1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-8-6-9(14)4-5-10(15)7-8/h4-5,8-10,14-15H,6-7H2,1-3H3,(H,13,16)
InChIKeyLBUOVXSTPRNMMG-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.95
Rot. Bonds1

About tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate

tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate (PubChem CID 15768172) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate
PubChem CID15768172
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CC(O)C=CC(O)C1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-8-6-9(14)4-5-10(15)7-8/h4-5,8-10,14-15H,6-7H2,1-3H3,(H,13,16)
InChIKeyLBUOVXSTPRNMMG-UHFFFAOYSA-N
XLogP0.95
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-sulfanylcyclobutyl)carbamate
CID 134473449
tert-butyl N-[3-(tert-butylamino)cyclobutyl]carbamate
CID 134462413
tert-butyl N-[(1R,3R)-3-hydroxy-4-methylcyclohexyl]carbamate
CID 118263190
tert-butyl N-[(1R,4S)-3-hydroxy-4-methylcyclohexyl]carbamate
CID 118263188
tert-butyl N-[3-hydroxy-4-(2-hydroxypropan-2-yloxy)cyclopentyl]carbamate
CID 123706193
tert-butyl N-[(1R,2R,3S,4S)-2,3,4-trihydroxycyclopentyl]carbamate
CID 110144322
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-[3-(azetidin-3-ylamino)cyclobutyl]carbamate
CID 107239124
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 98043496
tert-butyl N-(4-arsanylcyclohexyl)carbamate
CID 173124516
tert-butyl N-(1-tert-butylazetidin-3-yl)carbamate
CID 89460397

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate?
The IUPAC name of tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate (CID 15768172) is tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate is CC(C)(C)OC(=O)NC1CC(O)C=CC(O)C1.
What is the InChIKey of tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate?
The InChIKey is LBUOVXSTPRNMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-8-6-9(14)4-5-10(15)7-8/h4-5,8-10,14-15H,6-7H2,1-3H3,(H,13,16).
What are the key properties of tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate?
tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate has a molecular weight of 243.30 g/mol, XLogP of 0.95, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate is sourced from PubChem (CID 15768172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).