cis-(1S,3R)-3-[1-(3-ethoxyphenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C17H23NO4 — CID 122065439

IUPACcis-(1S,3R)-3-[1-(3-ethoxyphenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOc1cccc(C(C)NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)c1
InChIInChI=1S/C17H23NO4/c1-5-22-12-8-6-7-11(9-12)10(2)18-15(19)13-14(16(20)21)17(13,3)4/h6-10,13-14H,5H2,1-4H3,(H,18,19)(H,20,21)/t10?,13-,14+/m0/s1
InChIKeyDHBGEOCVFIPOOK-INPHSSGZSA-N
MW305.37 g/mol
LogP2.62
Rot. Bonds6

About cis-(1S,3R)-3-[1-(3-ethoxyphenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[1-(3-ethoxyphenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122065439) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is cis-(1S,3R)-3-[1-(3-ethoxyphenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[1-(3-ethoxyphenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122065439
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namecis-(1S,3R)-3-[1-(3-ethoxyphenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOc1cccc(C(C)NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)c1
InChIInChI=1S/C17H23NO4/c1-5-22-12-8-6-7-11(9-12)10(2)18-15(19)13-14(16(20)21)17(13,3)4/h6-10,13-14H,5H2,1-4H3,(H,18,19)(H,20,21)/t10?,13-,14+/m0/s1
InChIKeyDHBGEOCVFIPOOK-INPHSSGZSA-N
XLogP2.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125132003
4-[1-(3-ethoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673043
2,2-dimethyl-3-(1-phenylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835939
N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 94813101
N-[1-(3-ethoxyphenyl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111432554
5-[1-(3-ethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685225
(2S)-N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-(methylamino)propanamide
CID 125458965
3-[1-(3-ethoxyphenyl)ethyl]-1,1-diethylurea
CID 60600590
(2S)-2-amino-N-[(1R)-1-(3-ethoxyphenyl)ethyl]-4-methylpentanamide
CID 124683253
2-acetamido-N-[1-(3-ethoxyphenyl)ethyl]acetamide
CID 75418201
N-[1-(3-ethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 119301559
4-[1-(3-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 122030841

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[1-(3-ethoxyphenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[1-(3-ethoxyphenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122065439) is cis-(1S,3R)-3-[1-(3-ethoxyphenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[1-(3-ethoxyphenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[1-(3-ethoxyphenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCOc1cccc(C(C)NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)c1.
What is the InChIKey of cis-(1S,3R)-3-[1-(3-ethoxyphenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is DHBGEOCVFIPOOK-INPHSSGZSA-N. The full InChI is InChI=1S/C17H23NO4/c1-5-22-12-8-6-7-11(9-12)10(2)18-15(19)13-14(16(20)21)17(13,3)4/h6-10,13-14H,5H2,1-4H3,(H,18,19)(H,20,21)/t10?,13-,14+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[1-(3-ethoxyphenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[1-(3-ethoxyphenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[1-(3-ethoxyphenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).