tert-butyl N-[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]carbamate

C12H21N3O3 — CID 59958608

IUPACtert-butyl N-[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]carbamate
SMILESC=C(N)N1CCC[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H21N3O3/c1-8(13)15-7-5-6-9(10(15)16)14-11(17)18-12(2,3)4/h9H,1,5-7,13H2,2-4H3,(H,14,17)/t9-/m0/s1
InChIKeyFIXTUBJYBPMEBG-VIFPVBQESA-N
MW255.32 g/mol
LogP0.93
Rot. Bonds2

About tert-butyl N-[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]carbamate (PubChem CID 59958608) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]carbamate
PubChem CID59958608
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nametert-butyl N-[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]carbamate
SMILESC=C(N)N1CCC[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H21N3O3/c1-8(13)15-7-5-6-9(10(15)16)14-11(17)18-12(2,3)4/h9H,1,5-7,13H2,2-4H3,(H,14,17)/t9-/m0/s1
InChIKeyFIXTUBJYBPMEBG-VIFPVBQESA-N
XLogP0.93
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-Butyloxycarbonylamino-2-piperidone
CID 124787
(R)-tert-butyl 2-oxopiperidin-3-ylcarbamate
CID 45092193
tert-butyl N-(2-oxopiperidin-3-yl)carbamate
CID 21260262
5-Methyl-3-oxo-2-propyl-piperazine-1-carboxylic acid tert-butyl ester
CID 9881551
(R)-tert-Butyl (1-methyl-2-oxopiperidin-3-yl)carbamate
CID 57516591
(S)-tert-Butyl (1-methyl-2-oxopiperidin-3-yl)carbamate
CID 57736564
Tert-butyl 3-oxo-2-propylpiperazine-1-carboxylate
CID 58853989
tert-butyl N-[(3S)-2-oxo-1-(2-oxopropyl)piperidin-3-yl]carbamate
CID 59415619
tert-butyl N-[(2R)-1-[[2-[[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate
CID 59958585
N-[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]propanamide
CID 59958588
(S)-tert-Butyl (1-isopropyl-2-oxopiperidin-3-yl)carbamate
CID 66652058
tert-butyl N-(2-oxo-1-propan-2-ylpiperidin-3-yl)carbamate
CID 66652060

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]carbamate (CID 59958608) is tert-butyl N-[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]carbamate is C=C(N)N1CCC[C@H](NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]carbamate?
The InChIKey is FIXTUBJYBPMEBG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N3O3/c1-8(13)15-7-5-6-9(10(15)16)14-11(17)18-12(2,3)4/h9H,1,5-7,13H2,2-4H3,(H,14,17)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]carbamate has a molecular weight of 255.32 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]carbamate is sourced from PubChem (CID 59958608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).