trans-(1S,3R)-3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid

C14H25NO3 — CID 776115

IUPACtrans-(1S,3R)-3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC(C)(C)NC(=O)[C@@H]1CC[C@](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)/t9-,14+/m0/s1
InChIKeyBNLAQWKIJVEPDI-LKFCYVNXSA-N
MW255.36 g/mol
LogP2.43
Rot. Bonds2

About trans-(1S,3R)-3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid

trans-(1S,3R)-3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 776115) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is trans-(1S,3R)-3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID776115
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametrans-(1S,3R)-3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC(C)(C)NC(=O)[C@@H]1CC[C@](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)/t9-,14+/m0/s1
InChIKeyBNLAQWKIJVEPDI-LKFCYVNXSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 776115) is trans-(1S,3R)-3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid is CC(C)(C)NC(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3R)-3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is BNLAQWKIJVEPDI-LKFCYVNXSA-N. 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)/t9-,14+/m0/s1.
What are the key properties of trans-(1S,3R)-3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 776115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).