2,2-dimethyl-3-[methyl-[1-(5-methylthiophen-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid

C15H21NO3S — CID 64837699

IUPAC2,2-dimethyl-3-[methyl-[1-(5-methylthiophen-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C(C)N(C)C(=O)C2C(C(=O)O)C2(C)C)s1
InChIInChI=1S/C15H21NO3S/c1-8-6-7-10(20-8)9(2)16(5)13(17)11-12(14(18)19)15(11,3)4/h6-7,9,11-12H,1-5H3,(H,18,19)
InChIKeyROCSASFISIPHNF-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.93
Rot. Bonds4

About 2,2-dimethyl-3-[methyl-[1-(5-methylthiophen-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[methyl-[1-(5-methylthiophen-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 64837699) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2,2-dimethyl-3-[methyl-[1-(5-methylthiophen-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[methyl-[1-(5-methylthiophen-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID64837699
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2,2-dimethyl-3-[methyl-[1-(5-methylthiophen-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C(C)N(C)C(=O)C2C(C(=O)O)C2(C)C)s1
InChIInChI=1S/C15H21NO3S/c1-8-6-7-10(20-8)9(2)16(5)13(17)11-12(14(18)19)15(11,3)4/h6-7,9,11-12H,1-5H3,(H,18,19)
InChIKeyROCSASFISIPHNF-UHFFFAOYSA-N
XLogP2.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide
CID 60962460
1-amino-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]cyclopropane-1-carboxamide
CID 65465761
4-amino-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]cyclopent-2-ene-1-carboxamide
CID 79210647
3-[1-(2-hydroxyphenyl)ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836748
4-(aminomethyl)-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]cyclohexane-1-carboxamide
CID 79527109
3-amino-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 60963185
3-amino-N,3-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 64676730
2-amino-2-cyclopropyl-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide
CID 54873112
4-amino-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 60962681
2-amino-N,2-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 79805331
N,4-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]piperidine-4-carboxamide
CID 63122009
4-amino-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 55178601

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[methyl-[1-(5-methylthiophen-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[methyl-[1-(5-methylthiophen-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 64837699) is 2,2-dimethyl-3-[methyl-[1-(5-methylthiophen-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[methyl-[1-(5-methylthiophen-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[methyl-[1-(5-methylthiophen-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is Cc1ccc(C(C)N(C)C(=O)C2C(C(=O)O)C2(C)C)s1.
What is the InChIKey of 2,2-dimethyl-3-[methyl-[1-(5-methylthiophen-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is ROCSASFISIPHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-8-6-7-10(20-8)9(2)16(5)13(17)11-12(14(18)19)15(11,3)4/h6-7,9,11-12H,1-5H3,(H,18,19).
What are the key properties of 2,2-dimethyl-3-[methyl-[1-(5-methylthiophen-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[methyl-[1-(5-methylthiophen-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 295.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[methyl-[1-(5-methylthiophen-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 64837699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).