tert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate

C18H28N2O4 — CID 125130365

IUPACtert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@]1(O)CCN(Cc2ccccc2)C[C@H]1O
InChIInChI=1S/C18H28N2O4/c1-17(2,3)24-16(22)19-13-18(23)9-10-20(12-15(18)21)11-14-7-5-4-6-8-14/h4-8,15,21,23H,9-13H2,1-3H3,(H,19,22)/t15-,18+/m1/s1
InChIKeyKPKXBGLKFPRIOJ-QAPCUYQASA-N
MW336.43 g/mol
LogP1.51
Rot. Bonds4

About tert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate

tert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate (PubChem CID 125130365) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate
PubChem CID125130365
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nametert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@]1(O)CCN(Cc2ccccc2)C[C@H]1O
InChIInChI=1S/C18H28N2O4/c1-17(2,3)24-16(22)19-13-18(23)9-10-20(12-15(18)21)11-14-7-5-4-6-8-14/h4-8,15,21,23H,9-13H2,1-3H3,(H,19,22)/t15-,18+/m1/s1
InChIKeyKPKXBGLKFPRIOJ-QAPCUYQASA-N
XLogP1.51
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
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tert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate (CID 125130365) is tert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@]1(O)CCN(Cc2ccccc2)C[C@H]1O.
What is the InChIKey of tert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate?
The InChIKey is KPKXBGLKFPRIOJ-QAPCUYQASA-N. The full InChI is InChI=1S/C18H28N2O4/c1-17(2,3)24-16(22)19-13-18(23)9-10-20(12-15(18)21)11-14-7-5-4-6-8-14/h4-8,15,21,23H,9-13H2,1-3H3,(H,19,22)/t15-,18+/m1/s1.
What are the key properties of tert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate has a molecular weight of 336.43 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 125130365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).