trans-methyl (1S,2R)-1-amino-2-propan-2-ylcyclobutane-1-carboxylate

C9H17NO2 — CID 129418531

IUPACtrans-methyl (1S,2R)-1-amino-2-propan-2-ylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@]1(N)CC[C@@H]1C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)7-4-5-9(7,10)8(11)12-3/h6-7H,4-5,10H2,1-3H3/t7-,9+/m1/s1
InChIKeyGPHYJXYHCLYUCD-APPZFPTMSA-N
MW171.24 g/mol
LogP0.92
Rot. Bonds2

About trans-methyl (1S,2R)-1-amino-2-propan-2-ylcyclobutane-1-carboxylate

trans-methyl (1S,2R)-1-amino-2-propan-2-ylcyclobutane-1-carboxylate (PubChem CID 129418531) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is trans-methyl (1S,2R)-1-amino-2-propan-2-ylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2R)-1-amino-2-propan-2-ylcyclobutane-1-carboxylate
PubChem CID129418531
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nametrans-methyl (1S,2R)-1-amino-2-propan-2-ylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@]1(N)CC[C@@H]1C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)7-4-5-9(7,10)8(11)12-3/h6-7H,4-5,10H2,1-3H3/t7-,9+/m1/s1
InChIKeyGPHYJXYHCLYUCD-APPZFPTMSA-N
XLogP0.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride
CID 11414013
dimethyl 2-amino-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 20715383
methyl 1-amino-2-methoxycyclohexane-1-carboxylate
CID 106872967
methyl 1-amino-3-fluorocyclopentane-1-carboxylate
CID 115012639
tert-butyl (1S,2S,5R)-1-amino-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 125426263
methyl 4-amino-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105441158
cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate
CID 129418563
methyl 1-amino-2-[2-[2-(2-methylpropoxy)ethoxy]ethyl]cyclopentane-1-carboxylate
CID 106448827
methyl 1-(1-aminocyclopropyl)cyclopentane-1-carboxylate
CID 115016491
methyl (3S,4R)-4-amino-3-hydroxyoxane-4-carboxylate
CID 167726084
cis-methyl (1S,2R)-1-amino-2-fluoro-2-propan-2-ylcyclopropane-1-carboxylate
CID 71528630
methyl 1-amino-3-cyclobutylcyclobutane-1-carboxylate;hydrochloride
CID 138991482

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2R)-1-amino-2-propan-2-ylcyclobutane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2R)-1-amino-2-propan-2-ylcyclobutane-1-carboxylate (CID 129418531) is trans-methyl (1S,2R)-1-amino-2-propan-2-ylcyclobutane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2R)-1-amino-2-propan-2-ylcyclobutane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2R)-1-amino-2-propan-2-ylcyclobutane-1-carboxylate is COC(=O)[C@]1(N)CC[C@@H]1C(C)C.
What is the InChIKey of trans-methyl (1S,2R)-1-amino-2-propan-2-ylcyclobutane-1-carboxylate?
The InChIKey is GPHYJXYHCLYUCD-APPZFPTMSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(2)7-4-5-9(7,10)8(11)12-3/h6-7H,4-5,10H2,1-3H3/t7-,9+/m1/s1.
What are the key properties of trans-methyl (1S,2R)-1-amino-2-propan-2-ylcyclobutane-1-carboxylate?
trans-methyl (1S,2R)-1-amino-2-propan-2-ylcyclobutane-1-carboxylate has a molecular weight of 171.24 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2R)-1-amino-2-propan-2-ylcyclobutane-1-carboxylate is sourced from PubChem (CID 129418531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).