tert-butyl 2-(3-aminocyclohexyl)propanoate

C13H25NO2 — CID 163419841

IUPACtert-butyl 2-(3-aminocyclohexyl)propanoate
SMILESCC(C(=O)OC(C)(C)C)C1CCCC(N)C1
InChIInChI=1S/C13H25NO2/c1-9(12(15)16-13(2,3)4)10-6-5-7-11(14)8-10/h9-11H,5-8,14H2,1-4H3
InChIKeyAHNDHSCNQDQOQQ-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.48
Rot. Bonds2

About tert-butyl 2-(3-aminocyclohexyl)propanoate

tert-butyl 2-(3-aminocyclohexyl)propanoate (PubChem CID 163419841) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is tert-butyl 2-(3-aminocyclohexyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-aminocyclohexyl)propanoate
PubChem CID163419841
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nametert-butyl 2-(3-aminocyclohexyl)propanoate
SMILESCC(C(=O)OC(C)(C)C)C1CCCC(N)C1
InChIInChI=1S/C13H25NO2/c1-9(12(15)16-13(2,3)4)10-6-5-7-11(14)8-10/h9-11H,5-8,14H2,1-4H3
InChIKeyAHNDHSCNQDQOQQ-UHFFFAOYSA-N
XLogP2.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-cyclopentylpropanoate
CID 142496420
tert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate
CID 11218403
2-(3-aminocyclohexyl)-N-cyclopentylpropanamide
CID 106592608
tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate
CID 66338919
tert-butyl N-[(1R)-3-aminocyclohexyl]carbamate
CID 148734897
tert-butyl (2S)-2-(3-methylidenecyclobutyl)propanoate
CID 89035550
2-(3-aminocyclohexyl)-N,N-dibutylpropanamide
CID 106592670
tert-butyl 2-(3-fluoro-3-methylcycloheptyl)propanoate
CID 174318634
(3R)-3-propan-2-ylcyclohexan-1-amine
CID 55289191
tert-butyl N-[2-[(3-aminocyclohexyl)amino]propyl]carbamate
CID 107248120
2-(3-aminocyclohexyl)-N-(3,3-dimethylcyclopentyl)propanamide
CID 106593096
2-(3-aminocyclohexyl)-N-(2-methoxypropyl)propanamide
CID 106593109

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-aminocyclohexyl)propanoate?
The IUPAC name of tert-butyl 2-(3-aminocyclohexyl)propanoate (CID 163419841) is tert-butyl 2-(3-aminocyclohexyl)propanoate.
What is the SMILES notation for tert-butyl 2-(3-aminocyclohexyl)propanoate?
The canonical SMILES for tert-butyl 2-(3-aminocyclohexyl)propanoate is CC(C(=O)OC(C)(C)C)C1CCCC(N)C1.
What is the InChIKey of tert-butyl 2-(3-aminocyclohexyl)propanoate?
The InChIKey is AHNDHSCNQDQOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-9(12(15)16-13(2,3)4)10-6-5-7-11(14)8-10/h9-11H,5-8,14H2,1-4H3.
What are the key properties of tert-butyl 2-(3-aminocyclohexyl)propanoate?
tert-butyl 2-(3-aminocyclohexyl)propanoate has a molecular weight of 227.35 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-aminocyclohexyl)propanoate is sourced from PubChem (CID 163419841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).