tert-butyl N-[(1R,3R,5S)-3-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]carbamate

C12H21NO3 — CID 10036692

IUPACtert-butyl N-[(1R,3R,5S)-3-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]12C[C@H](CO)C[C@H]1C2
InChIInChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-12-5-8(7-14)4-9(12)6-12/h8-9,14H,4-7H2,1-3H3,(H,13,15)/t8-,9+,12+/m1/s1
InChIKeyYWPNAZVOIMYOSJ-PTRXPTGYSA-N
MW227.30 g/mol
LogP1.67
Rot. Bonds2

About tert-butyl N-[(1R,3R,5S)-3-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]carbamate

tert-butyl N-[(1R,3R,5S)-3-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]carbamate (PubChem CID 10036692) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl N-[(1R,3R,5S)-3-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3R,5S)-3-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]carbamate
PubChem CID10036692
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl N-[(1R,3R,5S)-3-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]12C[C@H](CO)C[C@H]1C2
InChIInChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-12-5-8(7-14)4-9(12)6-12/h8-9,14H,4-7H2,1-3H3,(H,13,15)/t8-,9+,12+/m1/s1
InChIKeyYWPNAZVOIMYOSJ-PTRXPTGYSA-N
XLogP1.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1R,3R,5S)-3-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]carbamate with MolForge

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Related Compounds

(1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid
CID 131042947
methyl (1R,3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate
CID 10106408
ethyl 3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 134311846
tert-butyl N-[[1-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl]carbamate
CID 167737736
tert-butyl N-(3-azabicyclo[4.1.0]heptan-6-yl)carbamate
CID 59776920
cis-methyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10988547
tert-butyl N-[1-carbamoyl-2-(hydroxymethyl)cyclopropyl]carbamate
CID 130004007
1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[1.1.1]pentane-2-carboxylic acid
CID 169227999
tert-butyl N-[(2R,3S,4S,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-4-methyloxan-4-yl]carbamate
CID 11173831
[(1S,3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate
CID 156565796
2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid
CID 68629420
tert-butyl N-[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]carbamate
CID 15421754

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3R,5S)-3-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3R,5S)-3-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]carbamate (CID 10036692) is tert-butyl N-[(1R,3R,5S)-3-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3R,5S)-3-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3R,5S)-3-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]carbamate is CC(C)(C)OC(=O)N[C@]12C[C@H](CO)C[C@H]1C2.
What is the InChIKey of tert-butyl N-[(1R,3R,5S)-3-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]carbamate?
The InChIKey is YWPNAZVOIMYOSJ-PTRXPTGYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-12-5-8(7-14)4-9(12)6-12/h8-9,14H,4-7H2,1-3H3,(H,13,15)/t8-,9+,12+/m1/s1.
What are the key properties of tert-butyl N-[(1R,3R,5S)-3-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]carbamate?
tert-butyl N-[(1R,3R,5S)-3-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]carbamate has a molecular weight of 227.30 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3R,5S)-3-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]carbamate is sourced from PubChem (CID 10036692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).