tert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate

C13H27N3O3 — CID 112688734

IUPACtert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate
SMILESCCCNC(=O)C(C)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O3/c1-6-7-15-11(17)10(2)14-8-9-16-12(18)19-13(3,4)5/h10,14H,6-9H2,1-5H3,(H,15,17)(H,16,18)
InChIKeyURXIAEFICDFGRI-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.02
Rot. Bonds7

About tert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate (PubChem CID 112688734) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate
PubChem CID112688734
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Nametert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate
SMILESCCCNC(=O)C(C)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O3/c1-6-7-15-11(17)10(2)14-8-9-16-12(18)19-13(3,4)5/h10,14H,6-9H2,1-5H3,(H,15,17)(H,16,18)
InChIKeyURXIAEFICDFGRI-UHFFFAOYSA-N
XLogP1.02
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]ethyl]carbamate
CID 112688735
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
CID 22737584
tert-butyl N-[2-(propan-2-ylamino)ethyl]carbamate
CID 16743802
tert-butyl N-[2-[[(2R)-2-hydroxypropanoyl]amino]ethyl]carbamate
CID 134128297
tert-butyl N-[2-(propylamino)ethyl]carbamate
CID 14925149
tert-butyl N-[2-(2-methylpentan-3-ylamino)ethyl]carbamate
CID 112688813
tert-butyl N-[2-[[(2R)-1-hydroxypropan-2-yl]amino]ethyl]carbamate
CID 114985484
tert-butyl N-[1-(butylamino)-1-oxopropan-2-yl]carbamate
CID 10824212
tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate
CID 131048509
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
tert-butyl N-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate
CID 112688730
ethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
CID 107442062

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate (CID 112688734) is tert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate is CCCNC(=O)C(C)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate?
The InChIKey is URXIAEFICDFGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-6-7-15-11(17)10(2)14-8-9-16-12(18)19-13(3,4)5/h10,14H,6-9H2,1-5H3,(H,15,17)(H,16,18).
What are the key properties of tert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate has a molecular weight of 273.38 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate is sourced from PubChem (CID 112688734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).