tert-butyl N-[(2S)-1-[1-(dimethylamino)ethylideneamino]-1-oxopropan-2-yl]-N-methylcarbamate

C13H25N3O3 — CID 174153205

IUPACtert-butyl N-[(2S)-1-[1-(dimethylamino)ethylideneamino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC/C(=N\C(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)N(C)C
InChIInChI=1S/C13H25N3O3/c1-9(11(17)14-10(2)15(6)7)16(8)12(18)19-13(3,4)5/h9H,1-8H3/b14-10+/t9-/m0/s1
InChIKeyNLYDIAVKAYCKCC-SUFRGBFDSA-N
MW271.36 g/mol
LogP1.75
Rot. Bonds2

About tert-butyl N-[(2S)-1-[1-(dimethylamino)ethylideneamino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[1-(dimethylamino)ethylideneamino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 174153205) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[1-(dimethylamino)ethylideneamino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[1-(dimethylamino)ethylideneamino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID174153205
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Nametert-butyl N-[(2S)-1-[1-(dimethylamino)ethylideneamino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC/C(=N\C(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)N(C)C
InChIInChI=1S/C13H25N3O3/c1-9(11(17)14-10(2)15(6)7)16(8)12(18)19-13(3,4)5/h9H,1-8H3/b14-10+/t9-/m0/s1
InChIKeyNLYDIAVKAYCKCC-SUFRGBFDSA-N
XLogP1.75
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[1-(dimethylamino)ethylideneamino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[1-(dimethylamino)ethylideneamino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 174153205) is tert-butyl N-[(2S)-1-[1-(dimethylamino)ethylideneamino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[1-(dimethylamino)ethylideneamino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[1-(dimethylamino)ethylideneamino]-1-oxopropan-2-yl]-N-methylcarbamate is C/C(=N\C(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)N(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[1-(dimethylamino)ethylideneamino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is NLYDIAVKAYCKCC-SUFRGBFDSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-9(11(17)14-10(2)15(6)7)16(8)12(18)19-13(3,4)5/h9H,1-8H3/b14-10+/t9-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[1-(dimethylamino)ethylideneamino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[1-(dimethylamino)ethylideneamino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 271.36 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[1-(dimethylamino)ethylideneamino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 174153205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).