tert-butyl N-[(1R,3R,4S)-4-amino-3-(methoxymethyl)cyclohexyl]carbamate

C13H26N2O3 — CID 68765639

IUPACtert-butyl N-[(1R,3R,4S)-4-amino-3-(methoxymethyl)cyclohexyl]carbamate
SMILESCOC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CC[C@@H]1N
InChIInChI=1S/C13H26N2O3/c1-13(2,3)18-12(16)15-10-5-6-11(14)9(7-10)8-17-4/h9-11H,5-8,14H2,1-4H3,(H,15,16)/t9-,10+,11-/m0/s1
InChIKeyOSPVSEMQSNUUDT-AXFHLTTASA-N
MW258.36 g/mol
LogP1.65
Rot. Bonds3

About tert-butyl N-[(1R,3R,4S)-4-amino-3-(methoxymethyl)cyclohexyl]carbamate

tert-butyl N-[(1R,3R,4S)-4-amino-3-(methoxymethyl)cyclohexyl]carbamate (PubChem CID 68765639) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is tert-butyl N-[(1R,3R,4S)-4-amino-3-(methoxymethyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3R,4S)-4-amino-3-(methoxymethyl)cyclohexyl]carbamate
PubChem CID68765639
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nametert-butyl N-[(1R,3R,4S)-4-amino-3-(methoxymethyl)cyclohexyl]carbamate
SMILESCOC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CC[C@@H]1N
InChIInChI=1S/C13H26N2O3/c1-13(2,3)18-12(16)15-10-5-6-11(14)9(7-10)8-17-4/h9-11H,5-8,14H2,1-4H3,(H,15,16)/t9-,10+,11-/m0/s1
InChIKeyOSPVSEMQSNUUDT-AXFHLTTASA-N
XLogP1.65
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S)-3-aminocyclopentyl]carbamate
CID 129185983
tert-butyl N-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792
tert-butyl N-[3-(methoxyamino)cyclopentyl]carbamate
CID 82706407
tert-butyl N-[(1S,3R,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]carbamate
CID 154653441
tert-butyl N-[4-[(1R,2S)-2-aminocyclopropyl]cyclohexyl]carbamate
CID 170737498
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23397565
tert-butyl N-[(1R,3R,4S)-4-amino-3-[(4-chlorophenyl)sulfonylmethyl]cyclohexyl]carbamate
CID 90966412
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride
CID 158831950
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate
CID 59028671

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3R,4S)-4-amino-3-(methoxymethyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3R,4S)-4-amino-3-(methoxymethyl)cyclohexyl]carbamate (CID 68765639) is tert-butyl N-[(1R,3R,4S)-4-amino-3-(methoxymethyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3R,4S)-4-amino-3-(methoxymethyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3R,4S)-4-amino-3-(methoxymethyl)cyclohexyl]carbamate is COC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CC[C@@H]1N.
What is the InChIKey of tert-butyl N-[(1R,3R,4S)-4-amino-3-(methoxymethyl)cyclohexyl]carbamate?
The InChIKey is OSPVSEMQSNUUDT-AXFHLTTASA-N. The full InChI is InChI=1S/C13H26N2O3/c1-13(2,3)18-12(16)15-10-5-6-11(14)9(7-10)8-17-4/h9-11H,5-8,14H2,1-4H3,(H,15,16)/t9-,10+,11-/m0/s1.
What are the key properties of tert-butyl N-[(1R,3R,4S)-4-amino-3-(methoxymethyl)cyclohexyl]carbamate?
tert-butyl N-[(1R,3R,4S)-4-amino-3-(methoxymethyl)cyclohexyl]carbamate has a molecular weight of 258.36 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3R,4S)-4-amino-3-(methoxymethyl)cyclohexyl]carbamate is sourced from PubChem (CID 68765639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).