tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate

C19H36N4O4 — CID 23540254

IUPACtert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C19H36N4O4/c1-14(24)16(20-18(26)27-19(2,3)4)17(25)23-12-10-22(11-13-23)15-6-8-21(5)9-7-15/h14-16,24H,6-13H2,1-5H3,(H,20,26)/t14-,16-/m1/s1
InChIKeyVEMBGKAAOUHEGN-GDBMZVCRSA-N
MW384.52 g/mol
LogP0.50
Rot. Bonds4

About tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 23540254) has the molecular formula C19H36N4O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID23540254
Molecular FormulaC19H36N4O4
Molecular Weight384.52 g/mol
Exact Mass384.27
IUPAC Nametert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C19H36N4O4/c1-14(24)16(20-18(26)27-19(2,3)4)17(25)23-12-10-22(11-13-23)15-6-8-21(5)9-7-15/h14-16,24H,6-13H2,1-5H3,(H,20,26)/t14-,16-/m1/s1
InChIKeyVEMBGKAAOUHEGN-GDBMZVCRSA-N
XLogP0.50
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2S)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 11474151
tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 23540168
tert-butyl N-[(2R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 23540170
tert-butyl N-[(2R,3S)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 23540171
tert-butyl N-[(2R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 23540256
tert-butyl N-[(2R,3R)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate
CID 23540257
tert-butyl 4-[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 46855506
tert-butyl 4-[11-[[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate
CID 46855644
(S)-[1-Hydroxymethyl-2-(4-hydroxy-piperidin-1-yl)-2-oxo-ethyl]-carbamic acid tert-butyl ester
CID 53658237
tert-butyl N-[3-hydroxy-1-oxo-1-[(1-tridecanoylpiperidin-2-yl)methylamino]propan-2-yl]carbamate
CID 53866490
tert-butyl N-[3-hydroxy-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 57035940
Boc-Thr-Sar-N(Me)Ala-Me
CID 57765120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate (CID 23540254) is tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate is C[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is VEMBGKAAOUHEGN-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H36N4O4/c1-14(24)16(20-18(26)27-19(2,3)4)17(25)23-12-10-22(11-13-23)15-6-8-21(5)9-7-15/h14-16,24H,6-13H2,1-5H3,(H,20,26)/t14-,16-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 384.52 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 23540254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).