trans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C17H22N2O4 — CID 95391295

IUPACtrans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(C)C(=O)Cc1cccc(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)c1
InChIInChI=1S/C17H22N2O4/c1-17(2)13(14(17)16(22)23)15(21)18-11-7-5-6-10(8-11)9-12(20)19(3)4/h5-8,13-14H,9H2,1-4H3,(H,18,21)(H,22,23)/t13-,14-/m1/s1
InChIKeyQLWOAIMSJKYMEJ-ZIAGYGMSSA-N
MW318.37 g/mol
LogP1.61
Rot. Bonds5

About trans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95391295) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95391295
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nametrans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(C)C(=O)Cc1cccc(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)c1
InChIInChI=1S/C17H22N2O4/c1-17(2)13(14(17)16(22)23)15(21)18-11-7-5-6-10(8-11)9-12(20)19(3)4/h5-8,13-14H,9H2,1-4H3,(H,18,21)(H,22,23)/t13-,14-/m1/s1
InChIKeyQLWOAIMSJKYMEJ-ZIAGYGMSSA-N
XLogP1.61
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,3S)-3-[[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95858892
3-[(3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 53368437
cis-(1S,3R)-3-[(3-cyanophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95388658
trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391491
cis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122082889
cis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95392149
trans-(1R,3R)-3-[[3-(carboxymethoxy)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390965
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670
3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]pyrazine-2-carboxylic acid
CID 56763357
3-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837269
cis-(1R,3S)-3-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065453
cis-(1R,3S)-3-[(4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392204

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95391295) is trans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CN(C)C(=O)Cc1cccc(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)c1.
What is the InChIKey of trans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is QLWOAIMSJKYMEJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2)13(14(17)16(22)23)15(21)18-11-7-5-6-10(8-11)9-12(20)19(3)4/h5-8,13-14H,9H2,1-4H3,(H,18,21)(H,22,23)/t13-,14-/m1/s1.
What are the key properties of trans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95391295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).