(3S,4S)-4-methyl-1-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid

C18H21NO3 — CID 120952248

IUPAC(3S,4S)-4-methyl-1-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2CC23CCc2ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C18H21NO3/c1-11-9-19(10-13(11)17(21)22)16(20)15-8-18(15)7-6-12-4-2-3-5-14(12)18/h2-5,11,13,15H,6-10H2,1H3,(H,21,22)/t11-,13-,15?,18?/m1/s1
InChIKeyRPGULUUCZSUVOL-PMMTVPEBSA-N
MW299.37 g/mol
LogP2.07
Rot. Bonds2

About (3S,4S)-4-methyl-1-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120952248) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120952248
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(3S,4S)-4-methyl-1-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2CC23CCc2ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C18H21NO3/c1-11-9-19(10-13(11)17(21)22)16(20)15-8-18(15)7-6-12-4-2-3-5-14(12)18/h2-5,11,13,15H,6-10H2,1H3,(H,21,22)/t11-,13-,15?,18?/m1/s1
InChIKeyRPGULUUCZSUVOL-PMMTVPEBSA-N
XLogP2.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-4-methyl-1-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952047
[3-(methylamino)piperidin-1-yl]-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylmethanone;hydrochloride
CID 119490666
(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 94419963
(2R)-1-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl)piperidine-2-carboxylic acid
CID 120689782
(3-hydroxypiperidin-1-yl)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethanone
CID 111477051
(3-piperazin-1-ylpyrrolidin-1-yl)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylmethanone;hydrochloride
CID 120995510
[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylmethanone
CID 166231617
4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63720034
(2R)-2-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid
CID 119369980
1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720284
2-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)acetic acid
CID 119350169
(2,3-dimethylpiperazin-1-yl)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethanone;hydrochloride
CID 120572403

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid (CID 120952248) is (3S,4S)-4-methyl-1-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)C2CC23CCc2ccccc23)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RPGULUUCZSUVOL-PMMTVPEBSA-N. The full InChI is InChI=1S/C18H21NO3/c1-11-9-19(10-13(11)17(21)22)16(20)15-8-18(15)7-6-12-4-2-3-5-14(12)18/h2-5,11,13,15H,6-10H2,1H3,(H,21,22)/t11-,13-,15?,18?/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).