[(4R,5S)-2,2-dimethyl-5-(piperidin-1-ylmethyl)oxan-4-yl] benzoate

C20H29NO3 — CID 1400019

IUPAC[(4R,5S)-2,2-dimethyl-5-(piperidin-1-ylmethyl)oxan-4-yl] benzoate
SMILESCC1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H](CN2CCCCC2)CO1
InChIInChI=1S/C20H29NO3/c1-20(2)13-18(24-19(22)16-9-5-3-6-10-16)17(15-23-20)14-21-11-7-4-8-12-21/h3,5-6,9-10,17-18H,4,7-8,11-15H2,1-2H3/t17-,18+/m0/s1
InChIKeyFULNFDKBGSTIKQ-ZWKOTPCHSA-N
MW331.46 g/mol
LogP3.51
Rot. Bonds4

About [(4R,5S)-2,2-dimethyl-5-(piperidin-1-ylmethyl)oxan-4-yl] benzoate

[(4R,5S)-2,2-dimethyl-5-(piperidin-1-ylmethyl)oxan-4-yl] benzoate (PubChem CID 1400019) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is [(4R,5S)-2,2-dimethyl-5-(piperidin-1-ylmethyl)oxan-4-yl] benzoate.

Molecular Properties

Compound Name[(4R,5S)-2,2-dimethyl-5-(piperidin-1-ylmethyl)oxan-4-yl] benzoate
PubChem CID1400019
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name[(4R,5S)-2,2-dimethyl-5-(piperidin-1-ylmethyl)oxan-4-yl] benzoate
SMILESCC1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H](CN2CCCCC2)CO1
InChIInChI=1S/C20H29NO3/c1-20(2)13-18(24-19(22)16-9-5-3-6-10-16)17(15-23-20)14-21-11-7-4-8-12-21/h3,5-6,9-10,17-18H,4,7-8,11-15H2,1-2H3/t17-,18+/m0/s1
InChIKeyFULNFDKBGSTIKQ-ZWKOTPCHSA-N
XLogP3.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4R,5S)-2,2-dimethyl-5-(piperidin-1-ylmethyl)oxan-4-yl] benzoate with MolForge

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Related Compounds

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CID 11833102
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CID 90257226
[(3aR,7S)-4-(2-hydroxyethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate
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[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-2,2-dimethyl-5-(piperidin-1-ylmethyl)oxan-4-yl] benzoate?
The IUPAC name of [(4R,5S)-2,2-dimethyl-5-(piperidin-1-ylmethyl)oxan-4-yl] benzoate (CID 1400019) is [(4R,5S)-2,2-dimethyl-5-(piperidin-1-ylmethyl)oxan-4-yl] benzoate.
What is the SMILES notation for [(4R,5S)-2,2-dimethyl-5-(piperidin-1-ylmethyl)oxan-4-yl] benzoate?
The canonical SMILES for [(4R,5S)-2,2-dimethyl-5-(piperidin-1-ylmethyl)oxan-4-yl] benzoate is CC1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H](CN2CCCCC2)CO1.
What is the InChIKey of [(4R,5S)-2,2-dimethyl-5-(piperidin-1-ylmethyl)oxan-4-yl] benzoate?
The InChIKey is FULNFDKBGSTIKQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H29NO3/c1-20(2)13-18(24-19(22)16-9-5-3-6-10-16)17(15-23-20)14-21-11-7-4-8-12-21/h3,5-6,9-10,17-18H,4,7-8,11-15H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of [(4R,5S)-2,2-dimethyl-5-(piperidin-1-ylmethyl)oxan-4-yl] benzoate?
[(4R,5S)-2,2-dimethyl-5-(piperidin-1-ylmethyl)oxan-4-yl] benzoate has a molecular weight of 331.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-2,2-dimethyl-5-(piperidin-1-ylmethyl)oxan-4-yl] benzoate is sourced from PubChem (CID 1400019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).