tert-butyl N-[2-[2-(2-chloroethoxycarbonylamino)ethylamino]-2-oxoethyl]carbamate

C12H22ClN3O5 — CID 108570344

IUPACtert-butyl N-[2-[2-(2-chloroethoxycarbonylamino)ethylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCCNC(=O)OCCCl
InChIInChI=1S/C12H22ClN3O5/c1-12(2,3)21-11(19)16-8-9(17)14-5-6-15-10(18)20-7-4-13/h4-8H2,1-3H3,(H,14,17)(H,15,18)(H,16,19)
InChIKeyXVKRNKHCCWFRKD-UHFFFAOYSA-N
MW323.78 g/mol
LogP0.59
Rot. Bonds7

About tert-butyl N-[2-[2-(2-chloroethoxycarbonylamino)ethylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-(2-chloroethoxycarbonylamino)ethylamino]-2-oxoethyl]carbamate (PubChem CID 108570344) has the molecular formula C12H22ClN3O5 and a molecular weight of 323.78 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(2-chloroethoxycarbonylamino)ethylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(2-chloroethoxycarbonylamino)ethylamino]-2-oxoethyl]carbamate
PubChem CID108570344
Molecular FormulaC12H22ClN3O5
Molecular Weight323.78 g/mol
Exact Mass323.12
IUPAC Nametert-butyl N-[2-[2-(2-chloroethoxycarbonylamino)ethylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCCNC(=O)OCCCl
InChIInChI=1S/C12H22ClN3O5/c1-12(2,3)21-11(19)16-8-9(17)14-5-6-15-10(18)20-7-4-13/h4-8H2,1-3H3,(H,14,17)(H,15,18)(H,16,19)
InChIKeyXVKRNKHCCWFRKD-UHFFFAOYSA-N
XLogP0.59
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-(3-chloropropanoylamino)ethylamino]-2-oxoethyl]carbamate
CID 108570337
2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]ethyl N-aminocarbamate
CID 135302900
tert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate
CID 108537162
tert-butyl N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamate
CID 14236095
2-chloroethyl N-[2-(3-methylbutanoylamino)ethyl]carbamate
CID 108570931
tert-butyl N-[2-(methylaminomethylamino)-2-oxoethyl]carbamate
CID 134487192
tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate
CID 15830736
tert-butyl N-[2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126589495
2-[2-[2-[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl N-hydrazinylcarbamate
CID 123609060
tert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate
CID 56765722
tert-butyl N-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]carbamate
CID 134417923
tert-butyl N-[2-(2,2-dihydroxypropylamino)-2-oxoethyl]carbamate
CID 167104195

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(2-chloroethoxycarbonylamino)ethylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(2-chloroethoxycarbonylamino)ethylamino]-2-oxoethyl]carbamate (CID 108570344) is tert-butyl N-[2-[2-(2-chloroethoxycarbonylamino)ethylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(2-chloroethoxycarbonylamino)ethylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(2-chloroethoxycarbonylamino)ethylamino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCCNC(=O)OCCCl.
What is the InChIKey of tert-butyl N-[2-[2-(2-chloroethoxycarbonylamino)ethylamino]-2-oxoethyl]carbamate?
The InChIKey is XVKRNKHCCWFRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O5/c1-12(2,3)21-11(19)16-8-9(17)14-5-6-15-10(18)20-7-4-13/h4-8H2,1-3H3,(H,14,17)(H,15,18)(H,16,19).
What are the key properties of tert-butyl N-[2-[2-(2-chloroethoxycarbonylamino)ethylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-(2-chloroethoxycarbonylamino)ethylamino]-2-oxoethyl]carbamate has a molecular weight of 323.78 g/mol, XLogP of 0.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(2-chloroethoxycarbonylamino)ethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108570344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).