tert-butyl 3-[(3S)-3-(propan-2-ylcarbamoyl)cyclopentyl]propanoate

C16H29NO3 — CID 166872099

IUPACtert-butyl 3-[(3S)-3-(propan-2-ylcarbamoyl)cyclopentyl]propanoate
SMILESCC(C)NC(=O)[C@H]1CCC(CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO3/c1-11(2)17-15(19)13-8-6-12(10-13)7-9-14(18)20-16(3,4)5/h11-13H,6-10H2,1-5H3,(H,17,19)/t12?,13-/m0/s1
InChIKeyIRHOCDYVCKLHTN-ABLWVSNPSA-N
MW283.41 g/mol
LogP3.05
Rot. Bonds5

About tert-butyl 3-[(3S)-3-(propan-2-ylcarbamoyl)cyclopentyl]propanoate

tert-butyl 3-[(3S)-3-(propan-2-ylcarbamoyl)cyclopentyl]propanoate (PubChem CID 166872099) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is tert-butyl 3-[(3S)-3-(propan-2-ylcarbamoyl)cyclopentyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(3S)-3-(propan-2-ylcarbamoyl)cyclopentyl]propanoate
PubChem CID166872099
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nametert-butyl 3-[(3S)-3-(propan-2-ylcarbamoyl)cyclopentyl]propanoate
SMILESCC(C)NC(=O)[C@H]1CCC(CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO3/c1-11(2)17-15(19)13-8-6-12(10-13)7-9-14(18)20-16(3,4)5/h11-13H,6-10H2,1-5H3,(H,17,19)/t12?,13-/m0/s1
InChIKeyIRHOCDYVCKLHTN-ABLWVSNPSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[3-(methylcarbamoyl)cyclohexyl]propanoate
CID 129273082
tert-butyl 3-(4-ethylcyclohexyl)propanoate
CID 58103664
tert-butyl 3-[3-(methylaminomethyl)cyclohexyl]propanoate
CID 129273081
(2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841055
tert-butyl 22-(4-acetylcyclohexyl)-20-oxodocosanoate
CID 157460111
tert-butyl 3-(3-methylidenecyclobutyl)propanoate
CID 159592323
4-amino-3-methyl-N-propan-2-ylcyclohexane-1-carboxamide
CID 62777735
(2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82840627
tert-butyl 4-[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 106707688
tert-butyl 4-(cyclobutylamino)-4-oxobutanoate
CID 106707367
tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate
CID 80707687
tert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate
CID 103252764

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3S)-3-(propan-2-ylcarbamoyl)cyclopentyl]propanoate?
The IUPAC name of tert-butyl 3-[(3S)-3-(propan-2-ylcarbamoyl)cyclopentyl]propanoate (CID 166872099) is tert-butyl 3-[(3S)-3-(propan-2-ylcarbamoyl)cyclopentyl]propanoate.
What is the SMILES notation for tert-butyl 3-[(3S)-3-(propan-2-ylcarbamoyl)cyclopentyl]propanoate?
The canonical SMILES for tert-butyl 3-[(3S)-3-(propan-2-ylcarbamoyl)cyclopentyl]propanoate is CC(C)NC(=O)[C@H]1CCC(CCC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(3S)-3-(propan-2-ylcarbamoyl)cyclopentyl]propanoate?
The InChIKey is IRHOCDYVCKLHTN-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H29NO3/c1-11(2)17-15(19)13-8-6-12(10-13)7-9-14(18)20-16(3,4)5/h11-13H,6-10H2,1-5H3,(H,17,19)/t12?,13-/m0/s1.
What are the key properties of tert-butyl 3-[(3S)-3-(propan-2-ylcarbamoyl)cyclopentyl]propanoate?
tert-butyl 3-[(3S)-3-(propan-2-ylcarbamoyl)cyclopentyl]propanoate has a molecular weight of 283.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3S)-3-(propan-2-ylcarbamoyl)cyclopentyl]propanoate is sourced from PubChem (CID 166872099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).