3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate

C14H24NO3- — CID 4675095

IUPAC3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCC(C)(C)NC(=O)C1CCC(C)(C(=O)[O-])C1(C)C
InChIInChI=1S/C14H25NO3/c1-12(2,3)15-10(16)9-7-8-14(6,11(17)18)13(9,4)5/h9H,7-8H2,1-6H3,(H,15,16)(H,17,18)/p-1
InChIKeyBNLAQWKIJVEPDI-UHFFFAOYSA-M
MW254.35 g/mol
LogP1.09
Rot. Bonds2

About 3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate

3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate (PubChem CID 4675095) has the molecular formula C14H24NO3- and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
PubChem CID4675095
Molecular FormulaC14H24NO3-
Molecular Weight254.35 g/mol
Exact Mass254.18
IUPAC Name3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCC(C)(C)NC(=O)C1CCC(C)(C(=O)[O-])C1(C)C
InChIInChI=1S/C14H25NO3/c1-12(2,3)15-10(16)9-7-8-14(6,11(17)18)13(9,4)5/h9H,7-8H2,1-6H3,(H,15,16)(H,17,18)/p-1
InChIKeyBNLAQWKIJVEPDI-UHFFFAOYSA-M
XLogP1.09
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate
CID 23674493
barium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 158507106
calcium 1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 140570335
cis-(1R,3R)-3-[(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6920837
trans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 7315021
trans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6941969
cis-(1R,3R)-1,2,2-trimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentane-1-carboxylate
CID 6920772
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6561280
trans-(1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate
CID 7054090
cis-(1S,3S)-3-[(3,4-dichlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 7446495
trans-(1R,3S)-3-[(2-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6936048
trans-tert-butyl (1R,3S)-1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentane-1-carboxylate
CID 163987470

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate?
The IUPAC name of 3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate (CID 4675095) is 3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for 3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for 3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate is CC(C)(C)NC(=O)C1CCC(C)(C(=O)[O-])C1(C)C.
What is the InChIKey of 3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate?
The InChIKey is BNLAQWKIJVEPDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H25NO3/c1-12(2,3)15-10(16)9-7-8-14(6,11(17)18)13(9,4)5/h9H,7-8H2,1-6H3,(H,15,16)(H,17,18)/p-1.
What are the key properties of 3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate?
3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate has a molecular weight of 254.35 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 4675095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).