trans-(1R,2R)-2-[2-(3-methoxyphenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C14H17NO5 — CID 125150665

IUPACtrans-(1R,2R)-2-[2-(3-methoxyphenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1cccc(OCCNC(=O)[C@@H]2C[C@H]2C(=O)O)c1
InChIInChI=1S/C14H17NO5/c1-19-9-3-2-4-10(7-9)20-6-5-15-13(16)11-8-12(11)14(17)18/h2-4,7,11-12H,5-6,8H2,1H3,(H,15,16)(H,17,18)/t11-,12-/m1/s1
InChIKeyFNUWPECBAQNAGP-VXGBXAGGSA-N
MW279.29 g/mol
LogP0.91
Rot. Bonds7

About trans-(1R,2R)-2-[2-(3-methoxyphenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[2-(3-methoxyphenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125150665) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is trans-(1R,2R)-2-[2-(3-methoxyphenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[2-(3-methoxyphenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125150665
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Nametrans-(1R,2R)-2-[2-(3-methoxyphenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1cccc(OCCNC(=O)[C@@H]2C[C@H]2C(=O)O)c1
InChIInChI=1S/C14H17NO5/c1-19-9-3-2-4-10(7-9)20-6-5-15-13(16)11-8-12(11)14(17)18/h2-4,7,11-12H,5-6,8H2,1H3,(H,15,16)(H,17,18)/t11-,12-/m1/s1
InChIKeyFNUWPECBAQNAGP-VXGBXAGGSA-N
XLogP0.91
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-methoxyphenoxy)ethyl]adamantane-2-carboxamide
CID 46399859
trans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125154161
2-[2-(3-tert-butylphenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976904
trans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125119800
(3S)-N-[2-(3-methoxyphenoxy)ethyl]pyrrolidine-3-carboxamide
CID 124687672
1-N-(2,6-dimethylphenyl)-2-N-[2-(4-methoxyphenoxy)ethyl]cyclopropane-1,2-dicarboxamide
CID 109139522
N-[2-(3-methoxyphenoxy)ethyl]-3-phenoxypropanamide
CID 113099798
1-N-(3-acetylphenyl)-2-N-[2-(4-methoxyphenoxy)ethyl]cyclopropane-1,2-dicarboxamide
CID 109139542
2-[(3-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid
CID 112547416
(3S,4S)-1-[3-(3-methoxyphenoxy)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003015
2-ethyl-N-[2-(3-methoxyphenoxy)ethyl]butanamide
CID 113099794
1-benzyl-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 38885485

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[2-(3-methoxyphenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[2-(3-methoxyphenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 125150665) is trans-(1R,2R)-2-[2-(3-methoxyphenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[2-(3-methoxyphenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[2-(3-methoxyphenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid is COc1cccc(OCCNC(=O)[C@@H]2C[C@H]2C(=O)O)c1.
What is the InChIKey of trans-(1R,2R)-2-[2-(3-methoxyphenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is FNUWPECBAQNAGP-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H17NO5/c1-19-9-3-2-4-10(7-9)20-6-5-15-13(16)11-8-12(11)14(17)18/h2-4,7,11-12H,5-6,8H2,1H3,(H,15,16)(H,17,18)/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[2-(3-methoxyphenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[2-(3-methoxyphenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[2-(3-methoxyphenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125150665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).