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

C21H39N3O4 — CID 23540172

IUPACtert-butyl N-[(2R,3S)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCO[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C2CCN(C)CC2)CC1
InChIInChI=1S/C21H39N3O4/c1-15(27-6)18(22-20(26)28-21(2,3)4)19(25)24-13-9-17(10-14-24)16-7-11-23(5)12-8-16/h15-18H,7-14H2,1-6H3,(H,22,26)/t15-,18+/m0/s1
InChIKeyGIQCHUHYIJLSAD-MAUKXSAKSA-N
MW397.56 g/mol
LogP2.49
Rot. Bonds5

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

tert-butyl N-[(2R,3S)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 23540172) has the molecular formula C21H39N3O4 and a molecular weight of 397.56 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID23540172
Molecular FormulaC21H39N3O4
Molecular Weight397.56 g/mol
Exact Mass397.29
IUPAC Nametert-butyl N-[(2R,3S)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCO[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C2CCN(C)CC2)CC1
InChIInChI=1S/C21H39N3O4/c1-15(27-6)18(22-20(26)28-21(2,3)4)19(25)24-13-9-17(10-14-24)16-7-11-23(5)12-8-16/h15-18H,7-14H2,1-6H3,(H,22,26)/t15-,18+/m0/s1
InChIKeyGIQCHUHYIJLSAD-MAUKXSAKSA-N
XLogP2.49
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54108523
tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate
CID 23540176
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-pyrrolidin-1-ylbutan-2-yl] acetate
CID 121304116
methyl (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87786553
tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
tert-butyl N-[1-(4-carbamoylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 24688681
tert-butyl N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67774386
tert-butyl N-[3-methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 110612163
tert-butyl N-[2-[1-(1-methylpiperidin-4-yl)ethylamino]cyclopropyl]carbamate
CID 107237567
tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 69330353
2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3580219
tert-butyl N-(1-methylpiperidin-4-yl)carbamate;ethane
CID 142994161

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 23540172) is tert-butyl N-[(2R,3S)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate is CO[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C2CCN(C)CC2)CC1.
What is the InChIKey of tert-butyl N-[(2R,3S)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is GIQCHUHYIJLSAD-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H39N3O4/c1-15(27-6)18(22-20(26)28-21(2,3)4)19(25)24-13-9-17(10-14-24)16-7-11-23(5)12-8-16/h15-18H,7-14H2,1-6H3,(H,22,26)/t15-,18+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 397.56 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 23540172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).