(2'S,3S)-2'-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid

C18H22N2O5 — CID 123634212

IUPAC(2'S,3S)-2'-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@]2(C[C@@]1(C)C(=O)O)C(=O)Nc1ccccc12
InChIInChI=1S/C18H22N2O5/c1-16(2,3)25-15(24)20-10-18(9-17(20,4)14(22)23)11-7-5-6-8-12(11)19-13(18)21/h5-8H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t17-,18+/m0/s1
InChIKeyDVUYJVROBWFMBD-ZWKOTPCHSA-N
MW346.38 g/mol
LogP2.36
Rot. Bonds1

About (2'S,3S)-2'-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid

(2'S,3S)-2'-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid (PubChem CID 123634212) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (2'S,3S)-2'-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid.

Molecular Properties

Compound Name(2'S,3S)-2'-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
PubChem CID123634212
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(2'S,3S)-2'-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@]2(C[C@@]1(C)C(=O)O)C(=O)Nc1ccccc12
InChIInChI=1S/C18H22N2O5/c1-16(2,3)25-15(24)20-10-18(9-17(20,4)14(22)23)11-7-5-6-8-12(11)19-13(18)21/h5-8H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t17-,18+/m0/s1
InChIKeyDVUYJVROBWFMBD-ZWKOTPCHSA-N
XLogP2.36
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2'R,3S)-2-oxo-2'-phenylspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate
CID 71494321
tert-butyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 122220537
(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67058431
tert-butyl 2-oxospiro[1H-indole-3,3'-2,6-dihydropyridine]-1'-carboxylate;ethane
CID 91371227
1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carboxylic acid
CID 71305423
4-benzyl-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 123621487
spiro[1H-indole-3,1'-cyclopropane]-2-one;hydrochloride
CID 141126988
(2'S,3S)-1'-tert-butyl-2'-methylspiro[1H-indole-3,4'-pyrrolidine]-2-one
CID 154287674
tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate
CID 175526815
(2'S,3R)-4-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-quinoxaline-3,4'-pyrrolidine]-2'-carboxylic acid
CID 171733457
1-O'-tert-butyl 2-O'-methyl (2'S,3R,5'R)-2-oxo-5'-(phenylmethoxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate
CID 101403103
(3S)-2-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid
CID 137440099

Frequently Asked Questions

What is the IUPAC name of (2'S,3S)-2'-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid?
The IUPAC name of (2'S,3S)-2'-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid (CID 123634212) is (2'S,3S)-2'-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid.
What is the SMILES notation for (2'S,3S)-2'-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid?
The canonical SMILES for (2'S,3S)-2'-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@]2(C[C@@]1(C)C(=O)O)C(=O)Nc1ccccc12.
What is the InChIKey of (2'S,3S)-2'-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid?
The InChIKey is DVUYJVROBWFMBD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-16(2,3)25-15(24)20-10-18(9-17(20,4)14(22)23)11-7-5-6-8-12(11)19-13(18)21/h5-8H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t17-,18+/m0/s1.
What are the key properties of (2'S,3S)-2'-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid?
(2'S,3S)-2'-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S)-2'-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid is sourced from PubChem (CID 123634212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).