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

C12H22N2O3 — CID 71279992

IUPACtert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C12H22N2O3/c1-12(2,3)17-11(16)14-9-6-4-5-8(7-9)10(13)15/h8-9H,4-7H2,1-3H3,(H2,13,15)(H,14,16)/t8-,9+/m0/s1
InChIKeyGJQYLTXWWBVGLH-DTWKUNHWSA-N
MW242.32 g/mol
LogP1.56
Rot. Bonds2

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

tert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate (PubChem CID 71279992) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate
PubChem CID71279992
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C12H22N2O3/c1-12(2,3)17-11(16)14-9-6-4-5-8(7-9)10(13)15/h8-9H,4-7H2,1-3H3,(H2,13,15)(H,14,16)/t8-,9+/m0/s1
InChIKeyGJQYLTXWWBVGLH-DTWKUNHWSA-N
XLogP1.56
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(3-carbamoylcyclohexyl)carbamate
CID 67324654
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate
CID 59028671
tert-butyl N-[(1R)-3-aminocyclohexyl]carbamate
CID 148734897
tert-butyl N-[3-[(4-carbamoylcyclohexyl)amino]cyclopentyl]carbamate
CID 103719789
tert-butyl N-[3-(piperidin-1-ylamino)cyclohexyl]carbamate
CID 83009142
tert-butyl N-[3-(cyclobutylamino)cyclopentyl]carbamate
CID 79461260
tert-butyl N-[(1R,3R)-3-(aminomethyl)cyclohexyl]carbamate
CID 71685847
tert-butyl N-[3-[(3-amino-3-oxopropyl)amino]cyclohexyl]carbamate
CID 79458834
tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate
CID 118227156
tert-butyl N-[(1S,3S)-3-(2-methylpropanoylamino)cyclohexyl]carbamate
CID 99581442
tert-butyl N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclohexyl]carbamate
CID 129306101

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate (CID 71279992) is tert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](C(N)=O)C1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate?
The InChIKey is GJQYLTXWWBVGLH-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(2,3)17-11(16)14-9-6-4-5-8(7-9)10(13)15/h8-9H,4-7H2,1-3H3,(H2,13,15)(H,14,16)/t8-,9+/m0/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate?
tert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate has a molecular weight of 242.32 g/mol, XLogP of 1.56, 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,3S)-3-carbamoylcyclohexyl]carbamate is sourced from PubChem (CID 71279992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).