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

C19H23NO3 — CID 120952047

IUPAC(3S,4S)-4-methyl-1-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2CC23CCCc2ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C19H23NO3/c1-12-10-20(11-14(12)18(22)23)17(21)16-9-19(16)8-4-6-13-5-2-3-7-15(13)19/h2-3,5,7,12,14,16H,4,6,8-11H2,1H3,(H,22,23)/t12-,14-,16?,19?/m1/s1
InChIKeyUBGKXYMOPAATHM-JLQVXSMUSA-N
MW313.40 g/mol
LogP2.46
Rot. Bonds2

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

(3S,4S)-4-methyl-1-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120952047) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120952047
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(3S,4S)-4-methyl-1-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2CC23CCCc2ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C19H23NO3/c1-12-10-20(11-14(12)18(22)23)17(21)16-9-19(16)8-4-6-13-5-2-3-7-15(13)19/h2-3,5,7,12,14,16H,4,6,8-11H2,1H3,(H,22,23)/t12-,14-,16?,19?/m1/s1
InChIKeyUBGKXYMOPAATHM-JLQVXSMUSA-N
XLogP2.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-4-methyl-1-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952248
(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 94419963
(3-hydroxypiperidin-1-yl)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethanone
CID 111477051
(1'R,4R)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
CID 97219151
(1'S,4R)-N-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
CID 97218615
(2,3-dimethylpiperazin-1-yl)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethanone;hydrochloride
CID 120572403
(2-hydroxyphenyl)-[(1'S,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methanone
CID 139114969
[3-(methylamino)piperidin-1-yl]-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylmethanone;hydrochloride
CID 119490666
2-[methyl(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbonyl)amino]propanoic acid
CID 119359115
(2R)-1-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl)piperidine-2-carboxylic acid
CID 120689782
(3R)-3-propan-2-yl-4-[(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbonyl]piperazin-2-one
CID 124732448
3-propan-2-yl-4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbonyl)piperazin-2-one
CID 119032912

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid (CID 120952047) is (3S,4S)-4-methyl-1-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)C2CC23CCCc2ccccc23)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UBGKXYMOPAATHM-JLQVXSMUSA-N. The full InChI is InChI=1S/C19H23NO3/c1-12-10-20(11-14(12)18(22)23)17(21)16-9-19(16)8-4-6-13-5-2-3-7-15(13)19/h2-3,5,7,12,14,16H,4,6,8-11H2,1H3,(H,22,23)/t12-,14-,16?,19?/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 2.46, 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[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).