tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C17H33N3O3 — CID 54108523

IUPACtert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(N(C)C)CC1
InChIInChI=1S/C17H33N3O3/c1-12(2)14(18-16(22)23-17(3,4)5)15(21)20-10-8-13(9-11-20)19(6)7/h12-14H,8-11H2,1-7H3,(H,18,22)/t14-/m0/s1
InChIKeyNFKXXAXOKRWRAC-AWEZNQCLSA-N
MW327.47 g/mol
LogP2.09
Rot. Bonds4

About tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 54108523) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID54108523
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Nametert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(N(C)C)CC1
InChIInChI=1S/C17H33N3O3/c1-12(2)14(18-16(22)23-17(3,4)5)15(21)20-10-8-13(9-11-20)19(6)7/h12-14H,8-11H2,1-7H3,(H,18,22)/t14-/m0/s1
InChIKeyNFKXXAXOKRWRAC-AWEZNQCLSA-N
XLogP2.09
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
tert-butyl N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67774386
3-methyl-2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 3475298
tert-butyl N-[(2S,3R,5S)-5-benzyl-6-[[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875144
tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 26384928
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-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 167207271
tert-butyl N-[(2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67774387
tert-butyl N-[1-[(2R)-2-(dimethylamino)-3-methylbutanoyl]piperidin-4-yl]carbamate
CID 95155324
tert-butyl N-[1-(4-carbamoylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 24688681
2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid
CID 3806322
tert-butyl N-[(2R,3S)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 23540172

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 54108523) is tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(N(C)C)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NFKXXAXOKRWRAC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-12(2)14(18-16(22)23-17(3,4)5)15(21)20-10-8-13(9-11-20)19(6)7/h12-14H,8-11H2,1-7H3,(H,18,22)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 327.47 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 54108523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).