cis-(1R,3S)-3-[[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C18H22N2O4 — CID 95858892

IUPACcis-(1R,3S)-3-[[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1cccc(CC(=O)NC2CC2)c1
InChIInChI=1S/C18H22N2O4/c1-18(2)14(15(18)17(23)24)16(22)20-12-5-3-4-10(8-12)9-13(21)19-11-6-7-11/h3-5,8,11,14-15H,6-7,9H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15+/m1/s1
InChIKeyZZDYSHWUQWMHBG-CABCVRRESA-N
MW330.38 g/mol
LogP1.80
Rot. Bonds6

About cis-(1R,3S)-3-[[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95858892) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95858892
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namecis-(1R,3S)-3-[[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1cccc(CC(=O)NC2CC2)c1
InChIInChI=1S/C18H22N2O4/c1-18(2)14(15(18)17(23)24)16(22)20-12-5-3-4-10(8-12)9-13(21)19-11-6-7-11/h3-5,8,11,14-15H,6-7,9H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15+/m1/s1
InChIKeyZZDYSHWUQWMHBG-CABCVRRESA-N
XLogP1.80
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

trans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391295
cis-(1R,3S)-3-[[2-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391265
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
cis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122082889
trans-(1R,3R)-3-[[3-(carboxymethoxy)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390965
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
cis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95392149
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
N-cyclopropyl-2-phenylacetamide
CID 5175687

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95858892) is cis-(1R,3S)-3-[[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1cccc(CC(=O)NC2CC2)c1.
What is the InChIKey of cis-(1R,3S)-3-[[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is ZZDYSHWUQWMHBG-CABCVRRESA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2)14(15(18)17(23)24)16(22)20-12-5-3-4-10(8-12)9-13(21)19-11-6-7-11/h3-5,8,11,14-15H,6-7,9H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95858892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).