cis-(1S,2R)-2-[[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid

C16H21NO5 — CID 125118630

IUPACcis-(1S,2R)-2-[[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(C)c([C@H](C)NC(=O)[C@@H]2C[C@@H]2C(=O)O)cc1OC
InChIInChI=1S/C16H21NO5/c1-8-5-13(21-3)14(22-4)7-10(8)9(2)17-15(18)11-6-12(11)16(19)20/h5,7,9,11-12H,6H2,1-4H3,(H,17,18)(H,19,20)/t9-,11+,12-/m0/s1
InChIKeyHHINTXGABOKJEE-WCQGTBRESA-N
MW307.35 g/mol
LogP1.91
Rot. Bonds6

About cis-(1S,2R)-2-[[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125118630) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125118630
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namecis-(1S,2R)-2-[[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(C)c([C@H](C)NC(=O)[C@@H]2C[C@@H]2C(=O)O)cc1OC
InChIInChI=1S/C16H21NO5/c1-8-5-13(21-3)14(22-4)7-10(8)9(2)17-15(18)11-6-12(11)16(19)20/h5,7,9,11-12H,6H2,1-4H3,(H,17,18)(H,19,20)/t9-,11+,12-/m0/s1
InChIKeyHHINTXGABOKJEE-WCQGTBRESA-N
XLogP1.91
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1S,2R)-2-[[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-[1-(2,5-dimethylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54868401
N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-methylpropanamide
CID 46485721
2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119180730
trans-(1S,2S)-2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 93366725
trans-(1R,2R)-2-[[(1S)-1-(3-methoxy-4-propoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124857094
trans-(1R,2R)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124834541
(2R)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 51956622
trans-(1S,2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 72947289
2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119181484
trans-(1S,2S)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 11922406
2-[(3,4-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60792514
cis-(1R,2S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 11922138

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 125118630) is cis-(1S,2R)-2-[[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is COc1cc(C)c([C@H](C)NC(=O)[C@@H]2C[C@@H]2C(=O)O)cc1OC.
What is the InChIKey of cis-(1S,2R)-2-[[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is HHINTXGABOKJEE-WCQGTBRESA-N. The full InChI is InChI=1S/C16H21NO5/c1-8-5-13(21-3)14(22-4)7-10(8)9(2)17-15(18)11-6-12(11)16(19)20/h5,7,9,11-12H,6H2,1-4H3,(H,17,18)(H,19,20)/t9-,11+,12-/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125118630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).