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

C18H22N2O4 — CID 95391265

IUPACcis-(1R,3S)-3-[[2-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccccc1CC(=O)NC1CC1
InChIInChI=1S/C18H22N2O4/c1-18(2)14(15(18)17(23)24)16(22)20-12-6-4-3-5-10(12)9-13(21)19-11-7-8-11/h3-6,11,14-15H,7-9H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15+/m1/s1
InChIKeyNKVJBJBDYAVHLR-CABCVRRESA-N
MW330.38 g/mol
LogP1.80
Rot. Bonds6

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

cis-(1R,3S)-3-[[2-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95391265) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[2-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[2-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95391265
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namecis-(1R,3S)-3-[[2-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccccc1CC(=O)NC1CC1
InChIInChI=1S/C18H22N2O4/c1-18(2)14(15(18)17(23)24)16(22)20-12-6-4-3-5-10(12)9-13(21)19-11-7-8-11/h3-6,11,14-15H,7-9H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15+/m1/s1
InChIKeyNKVJBJBDYAVHLR-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-[[2-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2,2-dimethyl-3-[[2-(methylaminomethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 64836949
cis-(1R,3S)-3-[[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95858892
3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114331312
3-[(2,3-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836697
1-N-cyclopropyl-4-N-(2-ethylphenyl)cyclohexane-1,4-dicarboxamide
CID 109144748
1-cyclopropyl-3-[2-(hydroxymethyl)phenyl]urea
CID 62699685
cis-(1R,3S)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066114
N-cyclopropyl-2-phenylacetamide
CID 5175687
N-cyclopropyl-2-naphthalen-1-ylacetamide
CID 976036
ethyl N-[2-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-2-oxoethyl]phenyl]carbamate
CID 10664593
3-[[2-(methoxymethyl)phenyl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837104
2-[2-[(2,2-dimethylcyclohexanecarbonyl)amino]phenyl]acetic acid
CID 107175401

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[2-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[2-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95391265) is cis-(1R,3S)-3-[[2-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[2-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[2-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccccc1CC(=O)NC1CC1.
What is the InChIKey of cis-(1R,3S)-3-[[2-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is NKVJBJBDYAVHLR-CABCVRRESA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2)14(15(18)17(23)24)16(22)20-12-6-4-3-5-10(12)9-13(21)19-11-7-8-11/h3-6,11,14-15H,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-[[2-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[[2-[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-[[2-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95391265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).