2,2-dimethyl-3-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclopropane-1-carboxylic acid

C14H23NO3S — CID 114115763

IUPAC2,2-dimethyl-3-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCSC1(CNC(=O)C2C(C(=O)O)C2(C)C)CCCC1
InChIInChI=1S/C14H23NO3S/c1-13(2)9(10(13)12(17)18)11(16)15-8-14(19-3)6-4-5-7-14/h9-10H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyYYEGTVGVGQUXRU-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.14
Rot. Bonds5

About 2,2-dimethyl-3-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 114115763) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID114115763
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name2,2-dimethyl-3-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCSC1(CNC(=O)C2C(C(=O)O)C2(C)C)CCCC1
InChIInChI=1S/C14H23NO3S/c1-13(2)9(10(13)12(17)18)11(16)15-8-14(19-3)6-4-5-7-14/h9-10H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyYYEGTVGVGQUXRU-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 106426723
cis-(1R,3S)-2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 106426746
(1R,2S)-2-{[2-(tert-butylsulfanyl)ethyl]carbamoyl}cyclopropane-1-carboxylic acid
CID 11877926
(1R,2S)-2-({[2-(tert-butylsulfanyl)ethyl]amino}carbonyl)cyclopropanecarboxylic acid
CID 3424513
(1R,2R)-2-{[2-(tert-butylsulfanyl)ethyl]carbamoyl}cyclopropane-1-carboxylic acid
CID 40630557
3-((3-Carboxypropyl)carbamoyl)-2,2-dimethylcyclopropanecarboxylic acid
CID 53369533
2-(Cyclopentylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60792178
2-[(1-Methylcyclopentyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 63822220
2-(3-Methylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid
CID 63980805
2-(2-Methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 63981666
2-[(2-Methyl-3-methylsulfanylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 63983599
3-[4-(Dimethylamino)butylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834679

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 114115763) is 2,2-dimethyl-3-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclopropane-1-carboxylic acid is CSC1(CNC(=O)C2C(C(=O)O)C2(C)C)CCCC1.
What is the InChIKey of 2,2-dimethyl-3-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is YYEGTVGVGQUXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-13(2)9(10(13)12(17)18)11(16)15-8-14(19-3)6-4-5-7-14/h9-10H,4-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2,2-dimethyl-3-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 285.41 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114115763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).