(4-tert-butylcyclohexyl) 2-aminopropanoate

C13H25NO2 — CID 134275892

IUPAC(4-tert-butylcyclohexyl) 2-aminopropanoate
SMILESCC(N)C(=O)OC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H25NO2/c1-9(14)12(15)16-11-7-5-10(6-8-11)13(2,3)4/h9-11H,5-8,14H2,1-4H3
InChIKeyDNSFBQDHCDCQDJ-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.48
Rot. Bonds2

About (4-tert-butylcyclohexyl) 2-aminopropanoate

(4-tert-butylcyclohexyl) 2-aminopropanoate (PubChem CID 134275892) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 2-aminopropanoate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 2-aminopropanoate
PubChem CID134275892
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(4-tert-butylcyclohexyl) 2-aminopropanoate
SMILESCC(N)C(=O)OC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H25NO2/c1-9(14)12(15)16-11-7-5-10(6-8-11)13(2,3)4/h9-11H,5-8,14H2,1-4H3
InChIKeyDNSFBQDHCDCQDJ-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

bis(4-tert-butylcyclohexyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 70925701
cyclobutyl (2S)-2-aminopropanoate
CID 45086620
cycloheptyl 2-aminopropanoate;hydrochloride
CID 74957485
cyclohexyl 2-aminopropanoate;ethene
CID 144654176
(4-tert-butylcyclohexyl) hydroxy carbonate;hydron
CID 174417276
CID 172766760
CID 172766760
(3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate
CID 64745122
cyclopropyl 2-methylpropanoate
CID 54511576
[4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexyl] 2-methylpropanoate
CID 150017281
(2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid
CID 70926789
(2R)-2-amino-N-[(4-tert-butylcyclohexyl)methyl]propanamide;hydrochloride
CID 119337815
(4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate
CID 101452695

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 2-aminopropanoate?
The IUPAC name of (4-tert-butylcyclohexyl) 2-aminopropanoate (CID 134275892) is (4-tert-butylcyclohexyl) 2-aminopropanoate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 2-aminopropanoate?
The canonical SMILES for (4-tert-butylcyclohexyl) 2-aminopropanoate is CC(N)C(=O)OC1CCC(C(C)(C)C)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) 2-aminopropanoate?
The InChIKey is DNSFBQDHCDCQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-9(14)12(15)16-11-7-5-10(6-8-11)13(2,3)4/h9-11H,5-8,14H2,1-4H3.
What are the key properties of (4-tert-butylcyclohexyl) 2-aminopropanoate?
(4-tert-butylcyclohexyl) 2-aminopropanoate 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 (4-tert-butylcyclohexyl) 2-aminopropanoate is sourced from PubChem (CID 134275892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).