cis-(1S,3R)-3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C17H21NO7 — CID 52905674

IUPACcis-(1S,3R)-3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C17H21NO7/c1-17(2)12(13(17)15(20)21)14(19)18-9-7-11(24-4)10(23-3)6-8(9)16(22)25-5/h6-7,12-13H,1-5H3,(H,18,19)(H,20,21)/t12-,13+/m0/s1
InChIKeyYSUUAOXSJOYRRK-QWHCGFSZSA-N
MW351.36 g/mol
LogP1.79
Rot. Bonds6

About cis-(1S,3R)-3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 52905674) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID52905674
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Namecis-(1S,3R)-3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C17H21NO7/c1-17(2)12(13(17)15(20)21)14(19)18-9-7-11(24-4)10(23-3)6-8(9)16(22)25-5/h6-7,12-13H,1-5H3,(H,18,19)(H,20,21)/t12-,13+/m0/s1
InChIKeyYSUUAOXSJOYRRK-QWHCGFSZSA-N
XLogP1.79
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-(1S,3R)-3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

3-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56762402
3-[(2-methoxy-5-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836891
3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid
CID 95390850
trans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391526
3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 52996805
methyl 2-[(2-aminoacetyl)amino]-4,5-dimethoxybenzoate;hydrochloride
CID 119265007
methyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride
CID 119677781
methyl 4,5-dimethoxy-2-[(2-methoxyacetyl)amino]benzoate
CID 2808926
methyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate
CID 16566473
cis-(1S,3R)-3-[[5-(cyclopentylcarbamoyl)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391926
methyl 2-(2,2-dimethoxypropanoylamino)-4,5-dimethoxybenzoate
CID 19849627
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 52905674) is cis-(1S,3R)-3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is YSUUAOXSJOYRRK-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H21NO7/c1-17(2)12(13(17)15(20)21)14(19)18-9-7-11(24-4)10(23-3)6-8(9)16(22)25-5/h6-7,12-13H,1-5H3,(H,18,19)(H,20,21)/t12-,13+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 351.36 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 52905674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).