tert-butyl 2-[(2S,3R,4R)-3,4-dihydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate

C19H29NO4 — CID 139093877

IUPACtert-butyl 2-[(2S,3R,4R)-3,4-dihydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate
SMILESC[C@H](c1ccccc1)N1CC[C@@H](O)[C@H](O)[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO4/c1-13(14-8-6-5-7-9-14)20-11-10-16(21)18(23)15(20)12-17(22)24-19(2,3)4/h5-9,13,15-16,18,21,23H,10-12H2,1-4H3/t13-,15+,16-,18-/m1/s1
InChIKeyDZARFVIWDZQKSM-NOVWEMISSA-N
MW335.44 g/mol
LogP2.28
Rot. Bonds4

About tert-butyl 2-[(2S,3R,4R)-3,4-dihydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate

tert-butyl 2-[(2S,3R,4R)-3,4-dihydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate (PubChem CID 139093877) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is tert-butyl 2-[(2S,3R,4R)-3,4-dihydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,3R,4R)-3,4-dihydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate
PubChem CID139093877
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Nametert-butyl 2-[(2S,3R,4R)-3,4-dihydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate
SMILESC[C@H](c1ccccc1)N1CC[C@@H](O)[C@H](O)[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO4/c1-13(14-8-6-5-7-9-14)20-11-10-16(21)18(23)15(20)12-17(22)24-19(2,3)4/h5-9,13,15-16,18,21,23H,10-12H2,1-4H3/t13-,15+,16-,18-/m1/s1
InChIKeyDZARFVIWDZQKSM-NOVWEMISSA-N
XLogP2.28
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(2S,3R,4R)-3,4-dihydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate
CID 118712017
Tropane-3alpha,6beta,7beta-triol 3-phenylacetate
CID 44576214
methyl 2-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate
CID 118712016
methyl 2-[(2R,4R,5R,6S)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate
CID 118712101
methyl 2-[(2R,4S,5R,6S)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate
CID 118712102
methyl 2-[(2S,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]acetate
CID 11736792
6beta,7beta-Dihydroxy-3alpha-(phenylacetoxy)tropane
CID 69666067
tert-butyl (3S,4R,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate
CID 10573788
propan-2-yl 2-[(4R,6R)-6-[(1S)-1-iodoethyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazinan-4-yl]acetate
CID 11102555
tert-butyl 2-[(3R,5S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-3-yl]acetate
CID 11187116
(4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-hydroxy-6-methyloxan-2-one
CID 53253636
tert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate
CID 53305688

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,3R,4R)-3,4-dihydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S,3R,4R)-3,4-dihydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate (CID 139093877) is tert-butyl 2-[(2S,3R,4R)-3,4-dihydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S,3R,4R)-3,4-dihydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S,3R,4R)-3,4-dihydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate is C[C@H](c1ccccc1)N1CC[C@@H](O)[C@H](O)[C@@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2S,3R,4R)-3,4-dihydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate?
The InChIKey is DZARFVIWDZQKSM-NOVWEMISSA-N. The full InChI is InChI=1S/C19H29NO4/c1-13(14-8-6-5-7-9-14)20-11-10-16(21)18(23)15(20)12-17(22)24-19(2,3)4/h5-9,13,15-16,18,21,23H,10-12H2,1-4H3/t13-,15+,16-,18-/m1/s1.
What are the key properties of tert-butyl 2-[(2S,3R,4R)-3,4-dihydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate?
tert-butyl 2-[(2S,3R,4R)-3,4-dihydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate has a molecular weight of 335.44 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,3R,4R)-3,4-dihydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate is sourced from PubChem (CID 139093877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).