trans-(1R,2R)-2-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid

C15H19NO4 — CID 129402486

IUPACtrans-(1R,2R)-2-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCOc1cc(C)ccc1CNC(=O)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C15H19NO4/c1-3-20-13-6-9(2)4-5-10(13)8-16-14(17)11-7-12(11)15(18)19/h4-6,11-12H,3,7-8H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m1/s1
InChIKeyCASVDKVHDKCTRG-VXGBXAGGSA-N
MW277.32 g/mol
LogP1.73
Rot. Bonds6

About trans-(1R,2R)-2-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 129402486) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID129402486
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nametrans-(1R,2R)-2-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCOc1cc(C)ccc1CNC(=O)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C15H19NO4/c1-3-20-13-6-9(2)4-5-10(13)8-16-14(17)11-7-12(11)15(18)19/h4-6,11-12H,3,7-8H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m1/s1
InChIKeyCASVDKVHDKCTRG-VXGBXAGGSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120695854
N-[(2-ethoxy-4-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119811235
2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977012
(3R,4S)-N-[(2-ethoxy-4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936098
1-tert-butyl-3-[(2-ethoxy-4-methylphenyl)methyl]urea
CID 136514356
2-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60934556
3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid
CID 122006121
2-[2-(2,5-dimethylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115165425
4-amino-N-[(2-ethoxy-4-methylphenyl)methyl]pentanamide
CID 120563690
(2S,4S)-N-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120637313
4-[[4-methyl-2-(3-methylbutoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674274
trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131515

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 129402486) is trans-(1R,2R)-2-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid is CCOc1cc(C)ccc1CNC(=O)[C@@H]1C[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is CASVDKVHDKCTRG-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-20-13-6-9(2)4-5-10(13)8-16-14(17)11-7-12(11)15(18)19/h4-6,11-12H,3,7-8H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 129402486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).