tert-butyl 4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidine-1-carboxylate

C29H43N3O3 — CID 68681436

IUPACtert-butyl 4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidine-1-carboxylate
SMILESCCC(CC)NC(=O)C1=CC2(CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c2ccccc21
InChIInChI=1S/C29H43N3O3/c1-6-21(7-2)30-26(33)24-20-29(25-11-9-8-10-23(24)25)14-18-31(19-15-29)22-12-16-32(17-13-22)27(34)35-28(3,4)5/h8-11,20-22H,6-7,12-19H2,1-5H3,(H,30,33)
InChIKeyKKAHOKXEJYUTHD-UHFFFAOYSA-N
MW481.68 g/mol
LogP5.12
Rot. Bonds5

About tert-butyl 4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidine-1-carboxylate (PubChem CID 68681436) has the molecular formula C29H43N3O3 and a molecular weight of 481.68 g/mol. Its IUPAC name is tert-butyl 4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidine-1-carboxylate
PubChem CID68681436
Molecular FormulaC29H43N3O3
Molecular Weight481.68 g/mol
Exact Mass481.33
IUPAC Nametert-butyl 4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidine-1-carboxylate
SMILESCCC(CC)NC(=O)C1=CC2(CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c2ccccc21
InChIInChI=1S/C29H43N3O3/c1-6-21(7-2)30-26(33)24-20-29(25-11-9-8-10-23(24)25)14-18-31(19-15-29)22-12-16-32(17-13-22)27(34)35-28(3,4)5/h8-11,20-22H,6-7,12-19H2,1-5H3,(H,30,33)
InChIKeyKKAHOKXEJYUTHD-UHFFFAOYSA-N
XLogP5.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-carboxylate
CID 59600632
1'-[1-(dimethylcarbamoyl)piperidin-4-yl]-N-pentan-3-ylspiro[indene-3,4'-piperidine]-1-carboxamide;molecular hydrogen
CID 157252350
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
tert-butyl 3-trimethylstannylspiro[indene-1,4'-piperidine]-1'-carboxylate
CID 70343549
tert-butyl 4-[(1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 59433503
tert-butyl 4-(4,4-dimethylpiperidin-1-yl)piperidine-1-carboxylate
CID 22179860
tert-butyl 3-cyanospiro[indene-1,4'-piperidine]-1'-carboxylate
CID 70344591
tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate
CID 166030831
tert-butyl 4-(4-hydroxy-4-methylpiperidin-1-yl)piperidine-1-carboxylate
CID 67298757
1-O'-tert-butyl 1-O-methyl spiro[3H-naphthalene-4,4'-piperidine]-1,1'-dicarboxylate
CID 59600625
tert-butyl 4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidine-1-carboxylate
CID 67052687
tert-butyl 4-(3-hydroxy-3-methylazetidin-1-yl)piperidine-1-carboxylate
CID 163284820

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidine-1-carboxylate (CID 68681436) is tert-butyl 4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidine-1-carboxylate is CCC(CC)NC(=O)C1=CC2(CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c2ccccc21.
What is the InChIKey of tert-butyl 4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The InChIKey is KKAHOKXEJYUTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O3/c1-6-21(7-2)30-26(33)24-20-29(25-11-9-8-10-23(24)25)14-18-31(19-15-29)22-12-16-32(17-13-22)27(34)35-28(3,4)5/h8-11,20-22H,6-7,12-19H2,1-5H3,(H,30,33).
What are the key properties of tert-butyl 4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidine-1-carboxylate has a molecular weight of 481.68 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidine-1-carboxylate is sourced from PubChem (CID 68681436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).