tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate

C13H25NO2 — CID 171338256

IUPACtert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate
SMILESC[C@H]1CCC[C@@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25NO2/c1-10-6-5-7-11(8-10)9-14-12(15)16-13(2,3)4/h10-11H,5-9H2,1-4H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyJFEGVXCYWSVNPA-WDEREUQCSA-N
MW227.35 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate

tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate (PubChem CID 171338256) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate
PubChem CID171338256
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nametert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate
SMILESC[C@H]1CCC[C@@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25NO2/c1-10-6-5-7-11(8-10)9-14-12(15)16-13(2,3)4/h10-11H,5-9H2,1-4H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyJFEGVXCYWSVNPA-WDEREUQCSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[2-[[N'-methyl-N-[(3-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884497
tert-butyl N-[[2-[(3-methylcyclohexyl)methylamino]cyclopentyl]methyl]carbamate
CID 107251461
tert-butyl N-[(3-bromocyclohexyl)methyl]carbamate
CID 104701959
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
tert-butyl N-[[(3S,5R)-5-methylpiperidin-3-yl]methyl]carbamate
CID 97007606
tert-butyl N-[[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]methyl]carbamate
CID 153296016
tert-butyl N-(oxan-3-ylmethyl)carbamate
CID 63788882
tert-butyl N-[(1-cyclobutylpiperidin-4-yl)methyl]carbamate
CID 53256365
tert-butyl N-[[4-(methylamino)cyclohexyl]methyl]carbamate
CID 58962901
tert-butyl N-[3-(cyclopentylmethylamino)propyl]carbamate;hydrochloride
CID 119031291

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate (CID 171338256) is tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate is C[C@H]1CCC[C@@H](CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate?
The InChIKey is JFEGVXCYWSVNPA-WDEREUQCSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10-6-5-7-11(8-10)9-14-12(15)16-13(2,3)4/h10-11H,5-9H2,1-4H3,(H,14,15)/t10-,11+/m0/s1.
What are the key properties of tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate?
tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate has a molecular weight of 227.35 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate is sourced from PubChem (CID 171338256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).