cis-(1R,3S)-3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C22H24N2O4 — CID 95391628

IUPACcis-(1R,3S)-3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)cc1
InChIInChI=1S/C22H24N2O4/c1-22(2)17(18(22)21(27)28)19(25)23-16-11-9-15(10-12-16)20(26)24(3)13-14-7-5-4-6-8-14/h4-12,17-18H,13H2,1-3H3,(H,23,25)(H,27,28)/t17-,18+/m1/s1
InChIKeyBMVCMYWHQHLEIR-MSOLQXFVSA-N
MW380.44 g/mol
LogP3.25
Rot. Bonds6

About cis-(1R,3S)-3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95391628) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95391628
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namecis-(1R,3S)-3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)cc1
InChIInChI=1S/C22H24N2O4/c1-22(2)17(18(22)21(27)28)19(25)23-16-11-9-15(10-12-16)20(26)24(3)13-14-7-5-4-6-8-14/h4-12,17-18H,13H2,1-3H3,(H,23,25)(H,27,28)/t17-,18+/m1/s1
InChIKeyBMVCMYWHQHLEIR-MSOLQXFVSA-N
XLogP3.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1R,3S)-3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1R,3R)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391555
trans-(1S,3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391554
4-N-benzyl-1-N-[4-(dimethylamino)phenyl]-4-N-methylbenzene-1,4-dicarboxamide
CID 109047140
cis-(1R,3S)-3-[(4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392204
trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391491
4-benzamido-N-[(4-ethylphenyl)methyl]-N-methylbenzamide
CID 46536995
trans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391295
N-benzyl-4-bromo-N-methylbenzamide
CID 751372
N-benzyl-4-fluoro-N-methylbenzamide
CID 669229
N-[(4-chlorophenyl)methyl]-4-(cyclopropanecarbonylamino)-N-methylbenzamide
CID 31987516
2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64835176
trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391273

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95391628) is cis-(1R,3S)-3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)cc1.
What is the InChIKey of cis-(1R,3S)-3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is BMVCMYWHQHLEIR-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-22(2)17(18(22)21(27)28)19(25)23-16-11-9-15(10-12-16)20(26)24(3)13-14-7-5-4-6-8-14/h4-12,17-18H,13H2,1-3H3,(H,23,25)(H,27,28)/t17-,18+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 380.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95391628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).