tert-butyl N-[1-(dimethylcarbamoylamino)propyl]-N-methylcarbamate

C12H25N3O3 — CID 139666952

IUPACtert-butyl N-[1-(dimethylcarbamoylamino)propyl]-N-methylcarbamate
SMILESCCC(NC(=O)N(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H25N3O3/c1-8-9(13-10(16)14(5)6)15(7)11(17)18-12(2,3)4/h9H,8H2,1-7H3,(H,13,16)
InChIKeyFUXBYBPVRHCEBS-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.86
Rot. Bonds3

About tert-butyl N-[1-(dimethylcarbamoylamino)propyl]-N-methylcarbamate

tert-butyl N-[1-(dimethylcarbamoylamino)propyl]-N-methylcarbamate (PubChem CID 139666952) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-[1-(dimethylcarbamoylamino)propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(dimethylcarbamoylamino)propyl]-N-methylcarbamate
PubChem CID139666952
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Nametert-butyl N-[1-(dimethylcarbamoylamino)propyl]-N-methylcarbamate
SMILESCCC(NC(=O)N(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H25N3O3/c1-8-9(13-10(16)14(5)6)15(7)11(17)18-12(2,3)4/h9H,8H2,1-7H3,(H,13,16)
InChIKeyFUXBYBPVRHCEBS-UHFFFAOYSA-N
XLogP1.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
methyl (3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 10659864
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 7010348
(2S,4S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 10467743
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 4639500
tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate
CID 167721148
3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
tert-butyl N-[2-(butan-2-ylamino)ethyl]-N-methylcarbamate
CID 115716335

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(dimethylcarbamoylamino)propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(dimethylcarbamoylamino)propyl]-N-methylcarbamate (CID 139666952) is tert-butyl N-[1-(dimethylcarbamoylamino)propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(dimethylcarbamoylamino)propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(dimethylcarbamoylamino)propyl]-N-methylcarbamate is CCC(NC(=O)N(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(dimethylcarbamoylamino)propyl]-N-methylcarbamate?
The InChIKey is FUXBYBPVRHCEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-8-9(13-10(16)14(5)6)15(7)11(17)18-12(2,3)4/h9H,8H2,1-7H3,(H,13,16).
What are the key properties of tert-butyl N-[1-(dimethylcarbamoylamino)propyl]-N-methylcarbamate?
tert-butyl N-[1-(dimethylcarbamoylamino)propyl]-N-methylcarbamate has a molecular weight of 259.35 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(dimethylcarbamoylamino)propyl]-N-methylcarbamate is sourced from PubChem (CID 139666952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).