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

C20H38N4O4 — CID 23540257

IUPACtert-butyl N-[(2R,3R)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCO[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C20H38N4O4/c1-15(27-6)17(21-19(26)28-20(2,3)4)18(25)24-13-11-23(12-14-24)16-7-9-22(5)10-8-16/h15-17H,7-14H2,1-6H3,(H,21,26)/t15-,17-/m1/s1
InChIKeyYCVCWNNPCUQZRV-NVXWUHKLSA-N
MW398.55 g/mol
LogP1.15
Rot. Bonds5

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

tert-butyl N-[(2R,3R)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 23540257) has the molecular formula C20H38N4O4 and a molecular weight of 398.55 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID23540257
Molecular FormulaC20H38N4O4
Molecular Weight398.55 g/mol
Exact Mass398.29
IUPAC Nametert-butyl N-[(2R,3R)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCO[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C20H38N4O4/c1-15(27-6)17(21-19(26)28-20(2,3)4)18(25)24-13-11-23(12-14-24)16-7-9-22(5)10-8-16/h15-17H,7-14H2,1-6H3,(H,21,26)/t15-,17-/m1/s1
InChIKeyYCVCWNNPCUQZRV-NVXWUHKLSA-N
XLogP1.15
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate (CID 23540257) is tert-butyl N-[(2R,3R)-3-methoxy-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-methoxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate is CO[C@H](C)[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-methoxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is YCVCWNNPCUQZRV-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H38N4O4/c1-15(27-6)17(21-19(26)28-20(2,3)4)18(25)24-13-11-23(12-14-24)16-7-9-22(5)10-8-16/h15-17H,7-14H2,1-6H3,(H,21,26)/t15-,17-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R,3R)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 398.55 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 23540257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).