tert-butyl N-[(1-methyl-2-oxopiperidin-3-yl)amino]carbamate

C11H21N3O3 — CID 174587021

IUPACtert-butyl N-[(1-methyl-2-oxopiperidin-3-yl)amino]carbamate
SMILESCN1CCCC(NNC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C11H21N3O3/c1-11(2,3)17-10(16)13-12-8-6-5-7-14(4)9(8)15/h8,12H,5-7H2,1-4H3,(H,13,16)
InChIKeyNLBKHGNTQVMFGA-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.64
Rot. Bonds2

About tert-butyl N-[(1-methyl-2-oxopiperidin-3-yl)amino]carbamate

tert-butyl N-[(1-methyl-2-oxopiperidin-3-yl)amino]carbamate (PubChem CID 174587021) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is tert-butyl N-[(1-methyl-2-oxopiperidin-3-yl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-methyl-2-oxopiperidin-3-yl)amino]carbamate
PubChem CID174587021
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Nametert-butyl N-[(1-methyl-2-oxopiperidin-3-yl)amino]carbamate
SMILESCN1CCCC(NNC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C11H21N3O3/c1-11(2,3)17-10(16)13-12-8-6-5-7-14(4)9(8)15/h8,12H,5-7H2,1-4H3,(H,13,16)
InChIKeyNLBKHGNTQVMFGA-UHFFFAOYSA-N
XLogP0.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
tert-butyl (3R)-1-methyl-2-oxopiperidine-3-carboxylate
CID 125474939
tert-butyl N-[[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]amino]carbamate
CID 175242602
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
tert-butyl N-(cyclododecylamino)carbamate
CID 107236860
tert-butyl N-[[2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]cyclohexyl]methyl]carbamate
CID 106253113
tert-butyl N-[(3R)-1-(4-bromophenyl)-2-oxopiperidin-3-yl]carbamate
CID 129226585
tert-butyl N-[(3S)-2-oxo-1-piperidin-4-ylpiperidin-3-yl]carbamate
CID 27281779
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 91311843
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid
CID 50998131
tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 90883687

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-methyl-2-oxopiperidin-3-yl)amino]carbamate?
The IUPAC name of tert-butyl N-[(1-methyl-2-oxopiperidin-3-yl)amino]carbamate (CID 174587021) is tert-butyl N-[(1-methyl-2-oxopiperidin-3-yl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(1-methyl-2-oxopiperidin-3-yl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(1-methyl-2-oxopiperidin-3-yl)amino]carbamate is CN1CCCC(NNC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[(1-methyl-2-oxopiperidin-3-yl)amino]carbamate?
The InChIKey is NLBKHGNTQVMFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-11(2,3)17-10(16)13-12-8-6-5-7-14(4)9(8)15/h8,12H,5-7H2,1-4H3,(H,13,16).
What are the key properties of tert-butyl N-[(1-methyl-2-oxopiperidin-3-yl)amino]carbamate?
tert-butyl N-[(1-methyl-2-oxopiperidin-3-yl)amino]carbamate has a molecular weight of 243.31 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-methyl-2-oxopiperidin-3-yl)amino]carbamate is sourced from PubChem (CID 174587021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).