6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid

C18H23ClN2O4 — CID 175518060

IUPAC6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc(Cl)cc2c1CN(C(=O)O)C2
InChIInChI=1S/C18H23ClN2O4/c1-18(2,3)25-17(24)21-6-4-5-15(21)13-8-12(19)7-11-9-20(16(22)23)10-14(11)13/h7-8,15H,4-6,9-10H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyCYUZRBGVFUQVSB-HNNXBMFYSA-N
MW366.85 g/mol
LogP4.41
Rot. Bonds1

About 6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid

6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 175518060) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is 6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID175518060
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Name6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc(Cl)cc2c1CN(C(=O)O)C2
InChIInChI=1S/C18H23ClN2O4/c1-18(2,3)25-17(24)21-6-4-5-15(21)13-8-12(19)7-11-9-20(16(22)23)10-14(11)13/h7-8,15H,4-6,9-10H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyCYUZRBGVFUQVSB-HNNXBMFYSA-N
XLogP4.41
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-[6-chloro-2-[(2R)-2-hydroxypropanoyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylate
CID 174160681
4-[[6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carbonyl]amino]pyrazole-1-carboxylic acid
CID 174160483
tert-butyl 2-(7-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)pyrrolidine-1-carboxylate
CID 175517998
tert-butyl (2S)-2-[6-chloro-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylate
CID 164913222
tert-butyl (2S)-2-[6-chloro-2-(oxolane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 171606495
tert-butyl (2S)-2-[6-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 164913033
tert-butyl (2S)-2-[6-chloro-2-[1-(difluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 164912647
(2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 175819838
2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid
CID 175518038
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175819924
tert-butyl (3R)-3-[6-chloro-2-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 168973100

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid (CID 175518060) is 6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1c1cc(Cl)cc2c1CN(C(=O)O)C2.
What is the InChIKey of 6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is CYUZRBGVFUQVSB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-18(2,3)25-17(24)21-6-4-5-15(21)13-8-12(19)7-11-9-20(16(22)23)10-14(11)13/h7-8,15H,4-6,9-10H2,1-3H3,(H,22,23)/t15-/m0/s1.
What are the key properties of 6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid?
6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 366.85 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 175518060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).