cis-(1S,2R)-2-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]cyclopropane-1-carboxylic acid

C17H23NO5 — CID 125150507

IUPACcis-(1S,2R)-2-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCOc1cc(CCCNC(=O)[C@@H]2C[C@@H]2C(=O)O)ccc1OC
InChIInChI=1S/C17H23NO5/c1-3-23-15-9-11(6-7-14(15)22-2)5-4-8-18-16(19)12-10-13(12)17(20)21/h6-7,9,12-13H,3-5,8,10H2,1-2H3,(H,18,19)(H,20,21)/t12-,13+/m1/s1
InChIKeyDSBRHDLNDIZXKX-OLZOCXBDSA-N
MW321.37 g/mol
LogP1.86
Rot. Bonds9

About cis-(1S,2R)-2-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125150507) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is cis-(1S,2R)-2-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125150507
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namecis-(1S,2R)-2-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCOc1cc(CCCNC(=O)[C@@H]2C[C@@H]2C(=O)O)ccc1OC
InChIInChI=1S/C17H23NO5/c1-3-23-15-9-11(6-7-14(15)22-2)5-4-8-18-16(19)12-10-13(12)17(20)21/h6-7,9,12-13H,3-5,8,10H2,1-2H3,(H,18,19)(H,20,21)/t12-,13+/m1/s1
InChIKeyDSBRHDLNDIZXKX-OLZOCXBDSA-N
XLogP1.86
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cis-(1S,2R)-2-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(3-ethoxy-4-methoxyphenyl)propyl]oxetane-2-carboxamide
CID 75392355
2-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185445
3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119786390
3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119786388
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine
CID 111812363
6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3710979
1-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122002866
N-[3-(3-ethoxy-4-methoxyphenyl)propyl]morpholine-2-carboxamide;hydrochloride
CID 119786416
2-(3-ethoxy-4-methoxyphenyl)ethylcarbamic acid
CID 16638088
2-[(4-ethoxy-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60791430
1-N-[(3,4-dimethoxyphenyl)methyl]-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130474
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-(3-methylbutyl)cyclopropane-1,2-dicarboxamide
CID 109138571

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]cyclopropane-1-carboxylic acid (CID 125150507) is cis-(1S,2R)-2-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]cyclopropane-1-carboxylic acid is CCOc1cc(CCCNC(=O)[C@@H]2C[C@@H]2C(=O)O)ccc1OC.
What is the InChIKey of cis-(1S,2R)-2-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is DSBRHDLNDIZXKX-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H23NO5/c1-3-23-15-9-11(6-7-14(15)22-2)5-4-8-18-16(19)12-10-13(12)17(20)21/h6-7,9,12-13H,3-5,8,10H2,1-2H3,(H,18,19)(H,20,21)/t12-,13+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125150507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).