(2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C18H22N2O4 — CID 100981666

IUPAC(2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2c[nH]c3ccccc23)[C@H]1C(=O)O
InChIInChI=1S/C18H22N2O4/c1-18(2,3)24-17(23)20-9-8-12(15(20)16(21)22)13-10-19-14-7-5-4-6-11(13)14/h4-7,10,12,15,19H,8-9H2,1-3H3,(H,21,22)/t12-,15-/m0/s1
InChIKeyFYBOQXKDOGUOSB-WFASDCNBSA-N
MW330.38 g/mol
LogP3.35
Rot. Bonds2

About (2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 100981666) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID100981666
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2c[nH]c3ccccc23)[C@H]1C(=O)O
InChIInChI=1S/C18H22N2O4/c1-18(2,3)24-17(23)20-9-8-12(15(20)16(21)22)13-10-19-14-7-5-4-6-11(13)14/h4-7,10,12,15,19H,8-9H2,1-3H3,(H,21,22)/t12-,15-/m0/s1
InChIKeyFYBOQXKDOGUOSB-WFASDCNBSA-N
XLogP3.35
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid
CID 66523283
4-O-benzyl 1-O-tert-butyl (3aR,6aR)-5-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 67410613
(2R,3R)-3-[2-(methoxymethyl)naphthalen-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 129412044
tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate
CID 112547167
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
tert-butyl (3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
CID 143960918
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 22840073
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 21290216
tert-butyl (2R,3S)-2-[2-amino-1-(1H-indol-3-yl)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate
CID 123593229
tert-butyl (2R)-2-[ethyl(1H-indol-3-yl)amino]piperidine-1-carboxylate
CID 175261649
3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 85218514

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 100981666) is (2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@@H](c2c[nH]c3ccccc23)[C@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FYBOQXKDOGUOSB-WFASDCNBSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2,3)24-17(23)20-9-8-12(15(20)16(21)22)13-10-19-14-7-5-4-6-11(13)14/h4-7,10,12,15,19H,8-9H2,1-3H3,(H,21,22)/t12-,15-/m0/s1.
What are the key properties of (2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 100981666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).