(2S)-1-[(3S,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-methoxy-2-phenylethanone

C18H27NO3 — CID 98856814

IUPAC(2S)-1-[(3S,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-methoxy-2-phenylethanone
SMILESCO[C@H](C(=O)N1CC[C@@H](C(C)(C)C)[C@H](O)C1)c1ccccc1
InChIInChI=1S/C18H27NO3/c1-18(2,3)14-10-11-19(12-15(14)20)17(21)16(22-4)13-8-6-5-7-9-13/h5-9,14-16,20H,10-12H2,1-4H3/t14-,15-,16+/m1/s1
InChIKeyPXYIWNIBTYHUIK-OAGGEKHMSA-N
MW305.42 g/mol
LogP2.63
Rot. Bonds3

About (2S)-1-[(3S,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-methoxy-2-phenylethanone

(2S)-1-[(3S,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-methoxy-2-phenylethanone (PubChem CID 98856814) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (2S)-1-[(3S,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-methoxy-2-phenylethanone.

Molecular Properties

Compound Name(2S)-1-[(3S,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-methoxy-2-phenylethanone
PubChem CID98856814
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(2S)-1-[(3S,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-methoxy-2-phenylethanone
SMILESCO[C@H](C(=O)N1CC[C@@H](C(C)(C)C)[C@H](O)C1)c1ccccc1
InChIInChI=1S/C18H27NO3/c1-18(2,3)14-10-11-19(12-15(14)20)17(21)16(22-4)13-8-6-5-7-9-13/h5-9,14-16,20H,10-12H2,1-4H3/t14-,15-,16+/m1/s1
InChIKeyPXYIWNIBTYHUIK-OAGGEKHMSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(3S,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-methoxy-2-phenylethanone with MolForge

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Related Compounds

1-(3-hydroxypyrrolidin-1-yl)-2-methoxy-2-phenylethanone
CID 62918304
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 66291678
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 79030711
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methoxy-2-phenylethanone;hydrochloride
CID 119413072
methyl 1-(2-methoxy-2-phenylacetyl)pyrrolidine-3-carboxylate
CID 112733867
1-(4-amino-3-methylpiperidin-1-yl)-2-methoxy-2-phenylethanone;hydrochloride
CID 119592553
1-[3-ethyl-4-(methylamino)piperidin-1-yl]-2-methoxy-2-phenylethanone
CID 114506492
(3S)-1-[(2R)-2-methoxy-2-phenylacetyl]piperidine-3-carboxylic acid
CID 120684525
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone
CID 75432047
tert-butyl N-[[(3R)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-3-yl]methyl]carbamate
CID 96548733
2-methoxy-2-phenyl-1-piperidin-1-ylethanone
CID 60775756
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methoxy-2-phenylethanone
CID 124677545

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-methoxy-2-phenylethanone?
The IUPAC name of (2S)-1-[(3S,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-methoxy-2-phenylethanone (CID 98856814) is (2S)-1-[(3S,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-methoxy-2-phenylethanone.
What is the SMILES notation for (2S)-1-[(3S,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-methoxy-2-phenylethanone?
The canonical SMILES for (2S)-1-[(3S,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-methoxy-2-phenylethanone is CO[C@H](C(=O)N1CC[C@@H](C(C)(C)C)[C@H](O)C1)c1ccccc1.
What is the InChIKey of (2S)-1-[(3S,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-methoxy-2-phenylethanone?
The InChIKey is PXYIWNIBTYHUIK-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H27NO3/c1-18(2,3)14-10-11-19(12-15(14)20)17(21)16(22-4)13-8-6-5-7-9-13/h5-9,14-16,20H,10-12H2,1-4H3/t14-,15-,16+/m1/s1.
What are the key properties of (2S)-1-[(3S,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-methoxy-2-phenylethanone?
(2S)-1-[(3S,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-methoxy-2-phenylethanone has a molecular weight of 305.42 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-methoxy-2-phenylethanone is sourced from PubChem (CID 98856814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).