trans-(1R,3R)-3-[[3-chloro-4-(2-hydroxyethylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C16H19ClN2O5 — CID 95391800

IUPACtrans-(1R,3R)-3-[[3-chloro-4-(2-hydroxyethylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1ccc(C(=O)NCCO)c(Cl)c1
InChIInChI=1S/C16H19ClN2O5/c1-16(2)11(12(16)15(23)24)14(22)19-8-3-4-9(10(17)7-8)13(21)18-5-6-20/h3-4,7,11-12,20H,5-6H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1
InChIKeyQTLHJGRMSNJLFE-RYUDHWBXSA-N
MW354.79 g/mol
LogP1.36
Rot. Bonds6

About trans-(1R,3R)-3-[[3-chloro-4-(2-hydroxyethylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-3-[[3-chloro-4-(2-hydroxyethylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95391800) has the molecular formula C16H19ClN2O5 and a molecular weight of 354.79 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[3-chloro-4-(2-hydroxyethylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[3-chloro-4-(2-hydroxyethylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95391800
Molecular FormulaC16H19ClN2O5
Molecular Weight354.79 g/mol
Exact Mass354.10
IUPAC Nametrans-(1R,3R)-3-[[3-chloro-4-(2-hydroxyethylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1ccc(C(=O)NCCO)c(Cl)c1
InChIInChI=1S/C16H19ClN2O5/c1-16(2)11(12(16)15(23)24)14(22)19-8-3-4-9(10(17)7-8)13(21)18-5-6-20/h3-4,7,11-12,20H,5-6H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1
InChIKeyQTLHJGRMSNJLFE-RYUDHWBXSA-N
XLogP1.36
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze trans-(1R,3R)-3-[[3-chloro-4-(2-hydroxyethylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56762299
trans-(1S,3S)-3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391590
3-[(3-carbamoyl-4-chlorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56761209
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670
3-[(3-bromo-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836206
3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56762615
trans-(1S,3S)-3-[(3-acetyl-4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95858894
cis-(1R,3S)-3-[(3-acetyl-4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95858896
trans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392124
3-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837269
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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[3-chloro-4-(2-hydroxyethylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[[3-chloro-4-(2-hydroxyethylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95391800) is trans-(1R,3R)-3-[[3-chloro-4-(2-hydroxyethylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[[3-chloro-4-(2-hydroxyethylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[[3-chloro-4-(2-hydroxyethylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1ccc(C(=O)NCCO)c(Cl)c1.
What is the InChIKey of trans-(1R,3R)-3-[[3-chloro-4-(2-hydroxyethylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is QTLHJGRMSNJLFE-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H19ClN2O5/c1-16(2)11(12(16)15(23)24)14(22)19-8-3-4-9(10(17)7-8)13(21)18-5-6-20/h3-4,7,11-12,20H,5-6H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1.
What are the key properties of trans-(1R,3R)-3-[[3-chloro-4-(2-hydroxyethylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-[[3-chloro-4-(2-hydroxyethylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 354.79 g/mol, XLogP of 1.36, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[3-chloro-4-(2-hydroxyethylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95391800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).