tert-butyl (2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C33H40N2O2 — CID 90181310

IUPACtert-butyl (2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1ccc(-c2ccc(C3=CN=C([C@@H]4CCCN4C(=O)OC(C)(C)C)C3)cc2)c2c1CC1(CCCC1)C2
InChIInChI=1S/C33H40N2O2/c1-22-9-14-26(28-20-33(19-27(22)28)15-5-6-16-33)24-12-10-23(11-13-24)25-18-29(34-21-25)30-8-7-17-35(30)31(36)37-32(2,3)4/h9-14,21,30H,5-8,15-20H2,1-4H3/t30-/m0/s1
InChIKeyHNTRDOXPKVACMO-PMERELPUSA-N
MW496.70 g/mol
LogP7.91
Rot. Bonds3

About tert-butyl (2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 90181310) has the molecular formula C33H40N2O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
PubChem CID90181310
Molecular FormulaC33H40N2O2
Molecular Weight496.70 g/mol
Exact Mass496.31
IUPAC Nametert-butyl (2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1ccc(-c2ccc(C3=CN=C([C@@H]4CCCN4C(=O)OC(C)(C)C)C3)cc2)c2c1CC1(CCCC1)C2
InChIInChI=1S/C33H40N2O2/c1-22-9-14-26(28-20-33(19-27(22)28)15-5-6-16-33)24-12-10-23(11-13-24)25-18-29(34-21-25)30-8-7-17-35(30)31(36)37-32(2,3)4/h9-14,21,30H,5-8,15-20H2,1-4H3/t30-/m0/s1
InChIKeyHNTRDOXPKVACMO-PMERELPUSA-N
XLogP7.91
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 90181310) is tert-butyl (2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is Cc1ccc(-c2ccc(C3=CN=C([C@@H]4CCCN4C(=O)OC(C)(C)C)C3)cc2)c2c1CC1(CCCC1)C2.
What is the InChIKey of tert-butyl (2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is HNTRDOXPKVACMO-PMERELPUSA-N. The full InChI is InChI=1S/C33H40N2O2/c1-22-9-14-26(28-20-33(19-27(22)28)15-5-6-16-33)24-12-10-23(11-13-24)25-18-29(34-21-25)30-8-7-17-35(30)31(36)37-32(2,3)4/h9-14,21,30H,5-8,15-20H2,1-4H3/t30-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 496.70 g/mol, XLogP of 7.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90181310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).