(3S)-3-tert-butyl-1-[[2-[2-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]propyl]cyclopropyl]methyl]piperidine

C27H50N2O — CID 134203201

IUPAC(3S)-3-tert-butyl-1-[[2-[2-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]propyl]cyclopropyl]methyl]piperidine
SMILESCC(C)(CC1CC1CN1CCC[C@@H](C(C)(C)C)C1)C1CCCN(C2CCOCC2)C1
InChIInChI=1S/C27H50N2O/c1-26(2,3)23-8-6-12-28(19-23)18-22-16-21(22)17-27(4,5)24-9-7-13-29(20-24)25-10-14-30-15-11-25/h21-25H,6-20H2,1-5H3/t21?,22?,23-,24?/m1/s1
InChIKeyBTKUJAJBPRVJSP-JKXZAXKXSA-N
MW418.71 g/mol
LogP5.69
Rot. Bonds6

About (3S)-3-tert-butyl-1-[[2-[2-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]propyl]cyclopropyl]methyl]piperidine

(3S)-3-tert-butyl-1-[[2-[2-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]propyl]cyclopropyl]methyl]piperidine (PubChem CID 134203201) has the molecular formula C27H50N2O and a molecular weight of 418.71 g/mol. Its IUPAC name is (3S)-3-tert-butyl-1-[[2-[2-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]propyl]cyclopropyl]methyl]piperidine.

Molecular Properties

Compound Name(3S)-3-tert-butyl-1-[[2-[2-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]propyl]cyclopropyl]methyl]piperidine
PubChem CID134203201
Molecular FormulaC27H50N2O
Molecular Weight418.71 g/mol
Exact Mass418.39
IUPAC Name(3S)-3-tert-butyl-1-[[2-[2-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]propyl]cyclopropyl]methyl]piperidine
SMILESCC(C)(CC1CC1CN1CCC[C@@H](C(C)(C)C)C1)C1CCCN(C2CCOCC2)C1
InChIInChI=1S/C27H50N2O/c1-26(2,3)23-8-6-12-28(19-23)18-22-16-21(22)17-27(4,5)24-9-7-13-29(20-24)25-10-14-30-15-11-25/h21-25H,6-20H2,1-5H3/t21?,22?,23-,24?/m1/s1
InChIKeyBTKUJAJBPRVJSP-JKXZAXKXSA-N
XLogP5.69
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-3-tert-butyl-1-[[2-[2-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]propyl]cyclopropyl]methyl]piperidine with MolForge

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Related Compounds

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3-tert-butyl-1-piperidin-4-ylpiperidine;hydrochloride
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3-[(4-tert-butylpiperidin-1-yl)methyl]oxan-4-ol
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4-tert-butyl-1-(oxan-4-ylmethyl)piperidine
CID 59743823
1-(3-tert-butylpiperidin-1-yl)-2-methylpropan-2-amine;hydrochloride
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CID 65095184

Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butyl-1-[[2-[2-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]propyl]cyclopropyl]methyl]piperidine?
The IUPAC name of (3S)-3-tert-butyl-1-[[2-[2-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]propyl]cyclopropyl]methyl]piperidine (CID 134203201) is (3S)-3-tert-butyl-1-[[2-[2-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]propyl]cyclopropyl]methyl]piperidine.
What is the SMILES notation for (3S)-3-tert-butyl-1-[[2-[2-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]propyl]cyclopropyl]methyl]piperidine?
The canonical SMILES for (3S)-3-tert-butyl-1-[[2-[2-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]propyl]cyclopropyl]methyl]piperidine is CC(C)(CC1CC1CN1CCC[C@@H](C(C)(C)C)C1)C1CCCN(C2CCOCC2)C1.
What is the InChIKey of (3S)-3-tert-butyl-1-[[2-[2-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]propyl]cyclopropyl]methyl]piperidine?
The InChIKey is BTKUJAJBPRVJSP-JKXZAXKXSA-N. The full InChI is InChI=1S/C27H50N2O/c1-26(2,3)23-8-6-12-28(19-23)18-22-16-21(22)17-27(4,5)24-9-7-13-29(20-24)25-10-14-30-15-11-25/h21-25H,6-20H2,1-5H3/t21?,22?,23-,24?/m1/s1.
What are the key properties of (3S)-3-tert-butyl-1-[[2-[2-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]propyl]cyclopropyl]methyl]piperidine?
(3S)-3-tert-butyl-1-[[2-[2-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]propyl]cyclopropyl]methyl]piperidine has a molecular weight of 418.71 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-tert-butyl-1-[[2-[2-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]propyl]cyclopropyl]methyl]piperidine is sourced from PubChem (CID 134203201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).