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

C27H36N2O2 — CID 90181265

IUPACtert-butyl (2S)-2-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1ccc(C2=CN=C([C@@H]3CCCN3C(=O)OC(C)(C)C)C2)c2c1CC1(CCCC1)C2
InChIInChI=1S/C27H36N2O2/c1-18-9-10-20(22-16-27(15-21(18)22)11-5-6-12-27)19-14-23(28-17-19)24-8-7-13-29(24)25(30)31-26(2,3)4/h9-10,17,24H,5-8,11-16H2,1-4H3/t24-/m0/s1
InChIKeyDSERCBNFDFEUQY-DEOSSOPVSA-N
MW420.60 g/mol
LogP6.24
Rot. Bonds2

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

tert-butyl (2S)-2-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 90181265) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
PubChem CID90181265
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Nametert-butyl (2S)-2-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1ccc(C2=CN=C([C@@H]3CCCN3C(=O)OC(C)(C)C)C2)c2c1CC1(CCCC1)C2
InChIInChI=1S/C27H36N2O2/c1-18-9-10-20(22-16-27(15-21(18)22)11-5-6-12-27)19-14-23(28-17-19)24-8-7-13-29(24)25(30)31-26(2,3)4/h9-10,17,24H,5-8,11-16H2,1-4H3/t24-/m0/s1
InChIKeyDSERCBNFDFEUQY-DEOSSOPVSA-N
XLogP6.24
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 90181265) is tert-butyl (2S)-2-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is Cc1ccc(C2=CN=C([C@@H]3CCCN3C(=O)OC(C)(C)C)C2)c2c1CC1(CCCC1)C2.
What is the InChIKey of tert-butyl (2S)-2-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is DSERCBNFDFEUQY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-18-9-10-20(22-16-27(15-21(18)22)11-5-6-12-27)19-14-23(28-17-19)24-8-7-13-29(24)25(30)31-26(2,3)4/h9-10,17,24H,5-8,11-16H2,1-4H3/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 420.60 g/mol, XLogP of 6.24, 2 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-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90181265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).