tert-butyl N-[(1S)-1-(3,3-dimethylpentyl)-3-oxocyclopentyl]carbamate

C17H31NO3 — CID 130272438

IUPACtert-butyl N-[(1S)-1-(3,3-dimethylpentyl)-3-oxocyclopentyl]carbamate
SMILESCCC(C)(C)CC[C@]1(NC(=O)OC(C)(C)C)CCC(=O)C1
InChIInChI=1S/C17H31NO3/c1-7-16(5,6)10-11-17(9-8-13(19)12-17)18-14(20)21-15(2,3)4/h7-12H2,1-6H3,(H,18,20)/t17-/m1/s1
InChIKeyYWVBKLNVFMUSTO-QGZVFWFLSA-N
MW297.44 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl N-[(1S)-1-(3,3-dimethylpentyl)-3-oxocyclopentyl]carbamate

tert-butyl N-[(1S)-1-(3,3-dimethylpentyl)-3-oxocyclopentyl]carbamate (PubChem CID 130272438) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(3,3-dimethylpentyl)-3-oxocyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(3,3-dimethylpentyl)-3-oxocyclopentyl]carbamate
PubChem CID130272438
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nametert-butyl N-[(1S)-1-(3,3-dimethylpentyl)-3-oxocyclopentyl]carbamate
SMILESCCC(C)(C)CC[C@]1(NC(=O)OC(C)(C)C)CCC(=O)C1
InChIInChI=1S/C17H31NO3/c1-7-16(5,6)10-11-17(9-8-13(19)12-17)18-14(20)21-15(2,3)4/h7-12H2,1-6H3,(H,18,20)/t17-/m1/s1
InChIKeyYWVBKLNVFMUSTO-QGZVFWFLSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(1-methyl-3-oxocyclopentyl)carbamate
CID 126970299
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tert-butyl N-(3-ethylpiperidin-3-yl)carbamate
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1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid
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tert-butyl N-[3-(fluoromethyl)azetidin-3-yl]carbamate
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3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanoic acid
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CID 99988243

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(3,3-dimethylpentyl)-3-oxocyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(3,3-dimethylpentyl)-3-oxocyclopentyl]carbamate (CID 130272438) is tert-butyl N-[(1S)-1-(3,3-dimethylpentyl)-3-oxocyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(3,3-dimethylpentyl)-3-oxocyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(3,3-dimethylpentyl)-3-oxocyclopentyl]carbamate is CCC(C)(C)CC[C@]1(NC(=O)OC(C)(C)C)CCC(=O)C1.
What is the InChIKey of tert-butyl N-[(1S)-1-(3,3-dimethylpentyl)-3-oxocyclopentyl]carbamate?
The InChIKey is YWVBKLNVFMUSTO-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H31NO3/c1-7-16(5,6)10-11-17(9-8-13(19)12-17)18-14(20)21-15(2,3)4/h7-12H2,1-6H3,(H,18,20)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-(3,3-dimethylpentyl)-3-oxocyclopentyl]carbamate?
tert-butyl N-[(1S)-1-(3,3-dimethylpentyl)-3-oxocyclopentyl]carbamate has a molecular weight of 297.44 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(3,3-dimethylpentyl)-3-oxocyclopentyl]carbamate is sourced from PubChem (CID 130272438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).