tert-butyl (3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C21H26N2O3 — CID 162695325

IUPACtert-butyl (3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)26-20(25)18-15-9-6-8-14(15)12-23(18)19(24)17-11-13-7-4-5-10-16(13)22-17/h4-5,7,10-11,14-15,18,22H,6,8-9,12H2,1-3H3/t14-,15-,18-/m0/s1
InChIKeyOGSYFSAVDVPMHP-MPGHIAIKSA-N
MW354.45 g/mol
LogP3.75
Rot. Bonds2

About tert-butyl (3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

tert-butyl (3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 162695325) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl (3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID162695325
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nametert-butyl (3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)26-20(25)18-15-9-6-8-14(15)12-23(18)19(24)17-11-13-7-4-5-10-16(13)22-17/h4-5,7,10-11,14-15,18,22H,6,8-9,12H2,1-3H3/t14-,15-,18-/m0/s1
InChIKeyOGSYFSAVDVPMHP-MPGHIAIKSA-N
XLogP3.75
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate with MolForge

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Related Compounds

N-[(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 171418146
(2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone
CID 90014378
methyl (2S)-1-(1H-indole-2-carbonyl)piperidine-2-carboxylate
CID 93317948
tert-butyl (3S,3aS,6aR)-2-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 121428645
tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59428213
tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 54759248
tert-butyl (3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 141277636
tert-butyl N-[[(3R)-1-(1H-indole-2-carbonyl)pyrrolidin-3-yl]methyl]carbamate
CID 96548725
methyl (3S,3aS,6aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 129429529
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 41141951
ethyl (3S)-1-(1H-indole-2-carbonyl)piperidine-3-carboxylate
CID 29206160
1-(1H-indole-2-carbonyl)piperidine-2-carboxylic acid
CID 43187100

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of tert-butyl (3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 162695325) is tert-butyl (3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl (3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of tert-butyl (3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is OGSYFSAVDVPMHP-MPGHIAIKSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(2,3)26-20(25)18-15-9-6-8-14(15)12-23(18)19(24)17-11-13-7-4-5-10-16(13)22-17/h4-5,7,10-11,14-15,18,22H,6,8-9,12H2,1-3H3/t14-,15-,18-/m0/s1.
What are the key properties of tert-butyl (3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
tert-butyl (3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 162695325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).