cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C20H26N2O4 — CID 122099603

IUPACcis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(CCC(=O)N2CCCC2)cc1
InChIInChI=1S/C20H26N2O4/c1-20(2)16(17(20)19(25)26)18(24)21-14-8-5-13(6-9-14)7-10-15(23)22-11-3-4-12-22/h5-6,8-9,16-17H,3-4,7,10-12H2,1-2H3,(H,21,24)(H,25,26)/t16-,17+/m1/s1
InChIKeyZGWCIDJAPRIPAG-SJORKVTESA-N
MW358.44 g/mol
LogP2.54
Rot. Bonds6

About cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 122099603) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID122099603
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(CCC(=O)N2CCCC2)cc1
InChIInChI=1S/C20H26N2O4/c1-20(2)16(17(20)19(25)26)18(24)21-14-8-5-13(6-9-14)7-10-15(23)22-11-3-4-12-22/h5-6,8-9,16-17H,3-4,7,10-12H2,1-2H3,(H,21,24)(H,25,26)/t16-,17+/m1/s1
InChIKeyZGWCIDJAPRIPAG-SJORKVTESA-N
XLogP2.54
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1S,2R)-2-methyl-1-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 138028390
3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56763363
2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609116
(2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]propanamide;hydrochloride
CID 119303606
N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]piperidine-2-carboxamide
CID 119303603
N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pentanamide
CID 110314338
3-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 53368825
3-(4-fluorophenyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]propanamide
CID 110633755
2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-2-phenylacetamide;hydrochloride
CID 119303626
(2S)-2-amino-4-methyl-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pentanamide;hydrochloride
CID 119749397
(2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-3-phenylpropanamide;hydrochloride
CID 119303616
cis-(1S,3R)-2,2-dimethyl-3-[[4-(2-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 122065358

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 122099603) is cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(CCC(=O)N2CCCC2)cc1.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZGWCIDJAPRIPAG-SJORKVTESA-N. The full InChI is InChI=1S/C20H26N2O4/c1-20(2)16(17(20)19(25)26)18(24)21-14-8-5-13(6-9-14)7-10-15(23)22-11-3-4-12-22/h5-6,8-9,16-17H,3-4,7,10-12H2,1-2H3,(H,21,24)(H,25,26)/t16-,17+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122099603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).