tert-butyl 3-[3-(methylcarbamoyl)cyclohexyl]propanoate

C15H27NO3 — CID 129273082

IUPACtert-butyl 3-[3-(methylcarbamoyl)cyclohexyl]propanoate
SMILESCNC(=O)C1CCCC(CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27NO3/c1-15(2,3)19-13(17)9-8-11-6-5-7-12(10-11)14(18)16-4/h11-12H,5-10H2,1-4H3,(H,16,18)
InChIKeyPVWYMAPBZREGOM-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.66
Rot. Bonds4

About tert-butyl 3-[3-(methylcarbamoyl)cyclohexyl]propanoate

tert-butyl 3-[3-(methylcarbamoyl)cyclohexyl]propanoate (PubChem CID 129273082) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is tert-butyl 3-[3-(methylcarbamoyl)cyclohexyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(methylcarbamoyl)cyclohexyl]propanoate
PubChem CID129273082
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nametert-butyl 3-[3-(methylcarbamoyl)cyclohexyl]propanoate
SMILESCNC(=O)C1CCCC(CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27NO3/c1-15(2,3)19-13(17)9-8-11-6-5-7-12(10-11)14(18)16-4/h11-12H,5-10H2,1-4H3,(H,16,18)
InChIKeyPVWYMAPBZREGOM-UHFFFAOYSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[3-(methylaminomethyl)cyclohexyl]propanoate
CID 129273081
tert-butyl 3-[(3S)-3-(propan-2-ylcarbamoyl)cyclopentyl]propanoate
CID 166872099
tert-butyl 3-(4-ethylcyclohexyl)propanoate
CID 58103664
tert-butyl 4-(cyclobutylamino)-4-oxobutanoate
CID 106707367
tert-butyl 2-(cyclopentanecarbonylamino)acetate
CID 123696523
tert-butyl 3-(3-methylidenecyclobutyl)propanoate
CID 159592323
tert-butyl 2-(2-cyclohexylethylamino)acetate
CID 60920745
tert-butyl 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 106706920
3-(3-aminopropyl)-N-tert-butylcyclohexane-1-carboxamide
CID 159180079
(3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid
CID 54034306
tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate
CID 160524581
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] cyclobutanecarboxylate
CID 142797891

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(methylcarbamoyl)cyclohexyl]propanoate?
The IUPAC name of tert-butyl 3-[3-(methylcarbamoyl)cyclohexyl]propanoate (CID 129273082) is tert-butyl 3-[3-(methylcarbamoyl)cyclohexyl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-(methylcarbamoyl)cyclohexyl]propanoate?
The canonical SMILES for tert-butyl 3-[3-(methylcarbamoyl)cyclohexyl]propanoate is CNC(=O)C1CCCC(CCC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[3-(methylcarbamoyl)cyclohexyl]propanoate?
The InChIKey is PVWYMAPBZREGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-15(2,3)19-13(17)9-8-11-6-5-7-12(10-11)14(18)16-4/h11-12H,5-10H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl 3-[3-(methylcarbamoyl)cyclohexyl]propanoate?
tert-butyl 3-[3-(methylcarbamoyl)cyclohexyl]propanoate has a molecular weight of 269.38 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(methylcarbamoyl)cyclohexyl]propanoate is sourced from PubChem (CID 129273082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).