cis-(1R,2S)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]cyclopropane-1-carboxylic acid

C13H17NO3S — CID 124571467

IUPACcis-(1R,2S)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(CNC(=O)[C@H]1C[C@H]1C(=O)O)c1cccs1
InChIInChI=1S/C13H17NO3S/c1-13(2,10-4-3-5-18-10)7-14-11(15)8-6-9(8)12(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)(H,16,17)/t8-,9+/m0/s1
InChIKeyKUQZZQWQGOQMKL-DTWKUNHWSA-N
MW267.35 g/mol
LogP1.86
Rot. Bonds5

About cis-(1R,2S)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 124571467) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID124571467
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namecis-(1R,2S)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(CNC(=O)[C@H]1C[C@H]1C(=O)O)c1cccs1
InChIInChI=1S/C13H17NO3S/c1-13(2,10-4-3-5-18-10)7-14-11(15)8-6-9(8)12(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)(H,16,17)/t8-,9+/m0/s1
InChIKeyKUQZZQWQGOQMKL-DTWKUNHWSA-N
XLogP1.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 124571467) is cis-(1R,2S)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]cyclopropane-1-carboxylic acid is CC(C)(CNC(=O)[C@H]1C[C@H]1C(=O)O)c1cccs1.
What is the InChIKey of cis-(1R,2S)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is KUQZZQWQGOQMKL-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(2,10-4-3-5-18-10)7-14-11(15)8-6-9(8)12(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)(H,16,17)/t8-,9+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124571467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).