[2-(7-butoxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-2-oxoethyl] (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate

C29H41NO5 — CID 90137346

IUPAC[2-(7-butoxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-2-oxoethyl] (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
SMILESCCCCOc1ccc(C(=O)COC(=O)[C@@H]2CCCN2C(=O)CC(C)C)c2c1CC1(CCCC1)C2
InChIInChI=1S/C29H41NO5/c1-4-5-15-34-26-11-10-21(22-17-29(18-23(22)26)12-6-7-13-29)25(31)19-35-28(33)24-9-8-14-30(24)27(32)16-20(2)3/h10-11,20,24H,4-9,12-19H2,1-3H3/t24-/m0/s1
InChIKeyANYUCGYVRLKFAN-DEOSSOPVSA-N
MW483.65 g/mol
LogP5.29
Rot. Bonds10

About [2-(7-butoxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-2-oxoethyl] (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate

[2-(7-butoxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-2-oxoethyl] (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate (PubChem CID 90137346) has the molecular formula C29H41NO5 and a molecular weight of 483.65 g/mol. Its IUPAC name is [2-(7-butoxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-2-oxoethyl] (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(7-butoxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-2-oxoethyl] (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
PubChem CID90137346
Molecular FormulaC29H41NO5
Molecular Weight483.65 g/mol
Exact Mass483.30
IUPAC Name[2-(7-butoxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-2-oxoethyl] (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
SMILESCCCCOc1ccc(C(=O)COC(=O)[C@@H]2CCCN2C(=O)CC(C)C)c2c1CC1(CCCC1)C2
InChIInChI=1S/C29H41NO5/c1-4-5-15-34-26-11-10-21(22-17-29(18-23(22)26)12-6-7-13-29)25(31)19-35-28(33)24-9-8-14-30(24)27(32)16-20(2)3/h10-11,20,24H,4-9,12-19H2,1-3H3/t24-/m0/s1
InChIKeyANYUCGYVRLKFAN-DEOSSOPVSA-N
XLogP5.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(7-butoxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-2-oxoethyl] (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(7-butoxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-2-oxoethyl] (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate (CID 90137346) is [2-(7-butoxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-2-oxoethyl] (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(7-butoxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-2-oxoethyl] (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(7-butoxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-2-oxoethyl] (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate is CCCCOc1ccc(C(=O)COC(=O)[C@@H]2CCCN2C(=O)CC(C)C)c2c1CC1(CCCC1)C2.
What is the InChIKey of [2-(7-butoxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-2-oxoethyl] (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate?
The InChIKey is ANYUCGYVRLKFAN-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H41NO5/c1-4-5-15-34-26-11-10-21(22-17-29(18-23(22)26)12-6-7-13-29)25(31)19-35-28(33)24-9-8-14-30(24)27(32)16-20(2)3/h10-11,20,24H,4-9,12-19H2,1-3H3/t24-/m0/s1.
What are the key properties of [2-(7-butoxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-2-oxoethyl] (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate?
[2-(7-butoxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-2-oxoethyl] (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate has a molecular weight of 483.65 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-butoxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-2-oxoethyl] (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 90137346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).