trans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid

C15H19NO4 — CID 125132003

IUPACtrans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCCOc1cccc([C@H](C)NC(=O)[C@H]2C[C@@H]2C(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-3-20-11-6-4-5-10(7-11)9(2)16-14(17)12-8-13(12)15(18)19/h4-7,9,12-13H,3,8H2,1-2H3,(H,16,17)(H,18,19)/t9-,12-,13-/m0/s1
InChIKeySYNZUGJTRGNVCA-XDTLVQLUSA-N
MW277.32 g/mol
LogP1.98
Rot. Bonds6

About trans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125132003) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125132003
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nametrans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCCOc1cccc([C@H](C)NC(=O)[C@H]2C[C@@H]2C(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-3-20-11-6-4-5-10(7-11)9(2)16-14(17)12-8-13(12)15(18)19/h4-7,9,12-13H,3,8H2,1-2H3,(H,16,17)(H,18,19)/t9-,12-,13-/m0/s1
InChIKeySYNZUGJTRGNVCA-XDTLVQLUSA-N
XLogP1.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(3-ethoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673043
2-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120549389
2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119181484
cis-(1S,3R)-3-[1-(3-ethoxyphenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065439
2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54868050
N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 94813101
N-[1-(3-ethoxyphenyl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111432554
trans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124716098
cis-(1R,2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124716099
2-[1-(3-methoxyphenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978075
cis-(1S,2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 124756785
N-[1-(3-ethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 119301559

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 125132003) is trans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is CCOc1cccc([C@H](C)NC(=O)[C@H]2C[C@@H]2C(=O)O)c1.
What is the InChIKey of trans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is SYNZUGJTRGNVCA-XDTLVQLUSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-20-11-6-4-5-10(7-11)9(2)16-14(17)12-8-13(12)15(18)19/h4-7,9,12-13H,3,8H2,1-2H3,(H,16,17)(H,18,19)/t9-,12-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125132003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).