trans-(1R,2R)-2-[[(1S)-1-(3-methoxy-4-propoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid

C17H23NO5 — CID 124857094

IUPACtrans-(1R,2R)-2-[[(1S)-1-(3-methoxy-4-propoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCCCOc1ccc([C@H](C)NC(=O)[C@@H]2C[C@H]2C(=O)O)cc1OC
InChIInChI=1S/C17H23NO5/c1-4-7-23-14-6-5-11(8-15(14)22-3)10(2)18-16(19)12-9-13(12)17(20)21/h5-6,8,10,12-13H,4,7,9H2,1-3H3,(H,18,19)(H,20,21)/t10-,12+,13+/m0/s1
InChIKeyZICQKLDXHXTLMS-CYZMBNFOSA-N
MW321.37 g/mol
LogP2.38
Rot. Bonds8

About trans-(1R,2R)-2-[[(1S)-1-(3-methoxy-4-propoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[[(1S)-1-(3-methoxy-4-propoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 124857094) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[(1S)-1-(3-methoxy-4-propoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[(1S)-1-(3-methoxy-4-propoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID124857094
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Nametrans-(1R,2R)-2-[[(1S)-1-(3-methoxy-4-propoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCCCOc1ccc([C@H](C)NC(=O)[C@@H]2C[C@H]2C(=O)O)cc1OC
InChIInChI=1S/C17H23NO5/c1-4-7-23-14-6-5-11(8-15(14)22-3)10(2)18-16(19)12-9-13(12)17(20)21/h5-6,8,10,12-13H,4,7,9H2,1-3H3,(H,18,19)(H,20,21)/t10-,12+,13+/m0/s1
InChIKeyZICQKLDXHXTLMS-CYZMBNFOSA-N
XLogP2.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1R,2R)-2-[[(1S)-1-(3-methoxy-4-propoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-[1-(3-methoxy-4-pentoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974995
2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119181484
4-[1-(3-methoxy-4-propoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672678
N-[1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 47063290
2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119180730
N-[1-(3,4-dipropoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119270790
2-(3-chlorophenyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]cyclopropane-1-carboxamide
CID 49161267
3-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 119688640
N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55747807
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]cyclobutanecarboxamide
CID 42958517
trans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125132003
3-(cyclopropanecarbonylamino)-3-(3-methoxy-4-propoxyphenyl)propanoic acid
CID 108796795

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[(1S)-1-(3-methoxy-4-propoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[(1S)-1-(3-methoxy-4-propoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 124857094) is trans-(1R,2R)-2-[[(1S)-1-(3-methoxy-4-propoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[(1S)-1-(3-methoxy-4-propoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[(1S)-1-(3-methoxy-4-propoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is CCCOc1ccc([C@H](C)NC(=O)[C@@H]2C[C@H]2C(=O)O)cc1OC.
What is the InChIKey of trans-(1R,2R)-2-[[(1S)-1-(3-methoxy-4-propoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZICQKLDXHXTLMS-CYZMBNFOSA-N. The full InChI is InChI=1S/C17H23NO5/c1-4-7-23-14-6-5-11(8-15(14)22-3)10(2)18-16(19)12-9-13(12)17(20)21/h5-6,8,10,12-13H,4,7,9H2,1-3H3,(H,18,19)(H,20,21)/t10-,12+,13+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[[(1S)-1-(3-methoxy-4-propoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[[(1S)-1-(3-methoxy-4-propoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[(1S)-1-(3-methoxy-4-propoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124857094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).