(2R,6S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-propan-2-ylpiperidin-4-one

C20H29NO3 — CID 10980468

IUPAC(2R,6S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-propan-2-ylpiperidin-4-one
SMILESCC(C)[C@@H]1CC(=O)C[C@H]([C@H]2COC(C)(C)O2)N1Cc1ccccc1
InChIInChI=1S/C20H29NO3/c1-14(2)17-10-16(22)11-18(19-13-23-20(3,4)24-19)21(17)12-15-8-6-5-7-9-15/h5-9,14,17-19H,10-13H2,1-4H3/t17-,18+,19+/m0/s1
InChIKeyPOXSYNCHQMCAPJ-IPMKNSEASA-N
MW331.46 g/mol
LogP3.40
Rot. Bonds4

About (2R,6S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-propan-2-ylpiperidin-4-one

(2R,6S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-propan-2-ylpiperidin-4-one (PubChem CID 10980468) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2R,6S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-propan-2-ylpiperidin-4-one.

Molecular Properties

Compound Name(2R,6S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-propan-2-ylpiperidin-4-one
PubChem CID10980468
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(2R,6S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-propan-2-ylpiperidin-4-one
SMILESCC(C)[C@@H]1CC(=O)C[C@H]([C@H]2COC(C)(C)O2)N1Cc1ccccc1
InChIInChI=1S/C20H29NO3/c1-14(2)17-10-16(22)11-18(19-13-23-20(3,4)24-19)21(17)12-15-8-6-5-7-9-15/h5-9,14,17-19H,10-13H2,1-4H3/t17-,18+,19+/m0/s1
InChIKeyPOXSYNCHQMCAPJ-IPMKNSEASA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 67833772
(3S,4S)-3-acetyl-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 53391674
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]-N-prop-2-enylbut-3-en-1-amine
CID 56651054
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine
CID 56651055
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoate
CID 60172507
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoate
CID 60172508
(3R,4R)-3-acetyl-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 101777507
(3S,4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-3,5-bis(prop-2-enyl)oxolan-2-one
CID 132542794
1-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-3,3-dimethylbutan-2-one
CID 135013853
(3R,4R,5R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3,5-bis(prop-2-enyl)oxolan-2-one
CID 135032780
(4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-prop-2-enyloxolan-2-one
CID 135032783
3-Benzyl-5-cyclohexyl-6,8-dioxa-3-azabicyclo[3.2.1]octane
CID 3069303

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-propan-2-ylpiperidin-4-one?
The IUPAC name of (2R,6S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-propan-2-ylpiperidin-4-one (CID 10980468) is (2R,6S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-propan-2-ylpiperidin-4-one.
What is the SMILES notation for (2R,6S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-propan-2-ylpiperidin-4-one?
The canonical SMILES for (2R,6S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-propan-2-ylpiperidin-4-one is CC(C)[C@@H]1CC(=O)C[C@H]([C@H]2COC(C)(C)O2)N1Cc1ccccc1.
What is the InChIKey of (2R,6S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-propan-2-ylpiperidin-4-one?
The InChIKey is POXSYNCHQMCAPJ-IPMKNSEASA-N. The full InChI is InChI=1S/C20H29NO3/c1-14(2)17-10-16(22)11-18(19-13-23-20(3,4)24-19)21(17)12-15-8-6-5-7-9-15/h5-9,14,17-19H,10-13H2,1-4H3/t17-,18+,19+/m0/s1.
What are the key properties of (2R,6S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-propan-2-ylpiperidin-4-one?
(2R,6S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-propan-2-ylpiperidin-4-one has a molecular weight of 331.46 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-propan-2-ylpiperidin-4-one is sourced from PubChem (CID 10980468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).