tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate

C12H21NO2 — CID 42604411

IUPACtert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@H]2CCCC[C@@H]12
InChIInChI=1S/C12H21NO2/c1-12(2,3)15-11(14)13-10-8-6-4-5-7-9(8)10/h8-10H,4-7H2,1-3H3,(H,13,14)/t8-,9+,10?
InChIKeyYPAWFWBEKKCYTR-ULKQDVFKSA-N
MW211.30 g/mol
LogP2.70
Rot. Bonds1

About tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate

tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate (PubChem CID 42604411) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
PubChem CID42604411
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@H]2CCCC[C@@H]12
InChIInChI=1S/C12H21NO2/c1-12(2,3)15-11(14)13-10-8-6-4-5-7-9(8)10/h8-10H,4-7H2,1-3H3,(H,13,14)/t8-,9+,10?
InChIKeyYPAWFWBEKKCYTR-ULKQDVFKSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(1R,5S,6R,7R)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]carbamate
CID 178194186
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419
tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 11127248
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[(2S)-2-(methylamino)cyclohexyl]carbamate
CID 163904666
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-(2-fluoro-6-methoxycyclohexyl)carbamate;ethane
CID 123574616
tert-butyl N-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)carbamate;molecular hydrogen
CID 156824590
tert-butyl N-(2-but-2-ynoyl-2-azabicyclo[5.1.0]octan-8-yl)carbamate
CID 166408504

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate (CID 42604411) is tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate is CC(C)(C)OC(=O)NC1[C@H]2CCCC[C@@H]12.
What is the InChIKey of tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate?
The InChIKey is YPAWFWBEKKCYTR-ULKQDVFKSA-N. The full InChI is InChI=1S/C12H21NO2/c1-12(2,3)15-11(14)13-10-8-6-4-5-7-9(8)10/h8-10H,4-7H2,1-3H3,(H,13,14)/t8-,9+,10?.
What are the key properties of tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate?
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate has a molecular weight of 211.30 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate is sourced from PubChem (CID 42604411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).