5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylic acid

C15H21N3O2 — CID 91608062

IUPAC5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylic acid
SMILESCN(C)[C@H]1CCN(c2ccc3c(c2)CN(C(=O)O)C3)C1
InChIInChI=1S/C15H21N3O2/c1-16(2)14-5-6-17(10-14)13-4-3-11-8-18(15(19)20)9-12(11)7-13/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyMDUGUASOILSUBF-AWEZNQCLSA-N
MW275.35 g/mol
LogP1.82
Rot. Bonds2

About 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylic acid

5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 91608062) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID91608062
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylic acid
SMILESCN(C)[C@H]1CCN(c2ccc3c(c2)CN(C(=O)O)C3)C1
InChIInChI=1S/C15H21N3O2/c1-16(2)14-5-6-17(10-14)13-4-3-11-8-18(15(19)20)9-12(11)7-13/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyMDUGUASOILSUBF-AWEZNQCLSA-N
XLogP1.82
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-(3,4-dimethylphenyl)piperazine-1-carboxylate
CID 890890
Methyl 2,3-dihydro-4-methyl-1H-indole-1-carboxylate
CID 69490376
(3,4-Dimethyl-phenyl)-methyl-carbamic acid
CID 21510277
tert-butyl-[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
CID 66969433
1-[3-(Fluoromethyl)-4-methylphenyl]-3-(2-methylpyrrolidin-1-yl)pyrrolidine
CID 68240959
3-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylic acid
CID 117763653
2-[[2-(Difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-4-(1-fluoropropan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 141435284
(3R,4R)-3-fluoro-4-[(4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl)amino]pyrrolidine-1-carboxylic acid
CID 146268663
(3S,4R)-3-[[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]amino]-4-fluoropyrrolidine-1-carboxylic acid
CID 146268664
tert-butyl (3S,4R)-3-[[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 146271500
(3S)-3-[N-methyl-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylic acid
CID 146485923
Tert-butyl 3-fluoro-4-[(4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl)amino]pyrrolidine-1-carboxylate
CID 153372011

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylic acid (CID 91608062) is 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylic acid is CN(C)[C@H]1CCN(c2ccc3c(c2)CN(C(=O)O)C3)C1.
What is the InChIKey of 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is MDUGUASOILSUBF-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-16(2)14-5-6-17(10-14)13-4-3-11-8-18(15(19)20)9-12(11)7-13/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylic acid?
5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 91608062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).