ethyl N-[3-(ethoxycarbonylamino)-2,2-bis[(ethoxycarbonylamino)methyl]propyl]carbamate

C17H32N4O8 — CID 87374449

IUPACethyl N-[3-(ethoxycarbonylamino)-2,2-bis[(ethoxycarbonylamino)methyl]propyl]carbamate
SMILESCCOC(=O)NCC(CNC(=O)OCC)(CNC(=O)OCC)CNC(=O)OCC
InChIInChI=1S/C17H32N4O8/c1-5-26-13(22)18-9-17(10-19-14(23)27-6-2,11-20-15(24)28-7-3)12-21-16(25)29-8-4/h5-12H2,1-4H3,(H,18,22)(H,19,23)(H,20,24)(H,21,25)
InChIKeyYEYSBWRNJVFFHX-UHFFFAOYSA-N
MW420.46 g/mol
LogP0.96
Rot. Bonds12

About ethyl N-[3-(ethoxycarbonylamino)-2,2-bis[(ethoxycarbonylamino)methyl]propyl]carbamate

ethyl N-[3-(ethoxycarbonylamino)-2,2-bis[(ethoxycarbonylamino)methyl]propyl]carbamate (PubChem CID 87374449) has the molecular formula C17H32N4O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is ethyl N-[3-(ethoxycarbonylamino)-2,2-bis[(ethoxycarbonylamino)methyl]propyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(ethoxycarbonylamino)-2,2-bis[(ethoxycarbonylamino)methyl]propyl]carbamate
PubChem CID87374449
Molecular FormulaC17H32N4O8
Molecular Weight420.46 g/mol
Exact Mass420.22
IUPAC Nameethyl N-[3-(ethoxycarbonylamino)-2,2-bis[(ethoxycarbonylamino)methyl]propyl]carbamate
SMILESCCOC(=O)NCC(CNC(=O)OCC)(CNC(=O)OCC)CNC(=O)OCC
InChIInChI=1S/C17H32N4O8/c1-5-26-13(22)18-9-17(10-19-14(23)27-6-2,11-20-15(24)28-7-3)12-21-16(25)29-8-4/h5-12H2,1-4H3,(H,18,22)(H,19,23)(H,20,24)(H,21,25)
InChIKeyYEYSBWRNJVFFHX-UHFFFAOYSA-N
XLogP0.96
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 79006290
azane;ethyl N-ethylcarbamate
CID 88547448
ethyl N-(4-chloro-2,2-dimethyl-3-oxobutyl)carbamate
CID 104701774
ethyl N-propylcarbamate
CID 12199
ethyl N-(2,2-dimethylpent-4-enyl)carbamate
CID 10559434
methyl N-[(ethoxycarbonylamino)methyl]carbamate
CID 18709961
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
ethyl 2-(propoxycarbonylamino)acetate
CID 6422290
2-(ethoxycarbonylamino)acetic acid;propane
CID 145279324
ethyl N-[2-(methylamino)ethyl]carbamate
CID 20763174
ethyl N-(carbamoyloxymethyl)carbamate
CID 173418531
ethyl N-hydroxycarbamate
CID 11510

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(ethoxycarbonylamino)-2,2-bis[(ethoxycarbonylamino)methyl]propyl]carbamate?
The IUPAC name of ethyl N-[3-(ethoxycarbonylamino)-2,2-bis[(ethoxycarbonylamino)methyl]propyl]carbamate (CID 87374449) is ethyl N-[3-(ethoxycarbonylamino)-2,2-bis[(ethoxycarbonylamino)methyl]propyl]carbamate.
What is the SMILES notation for ethyl N-[3-(ethoxycarbonylamino)-2,2-bis[(ethoxycarbonylamino)methyl]propyl]carbamate?
The canonical SMILES for ethyl N-[3-(ethoxycarbonylamino)-2,2-bis[(ethoxycarbonylamino)methyl]propyl]carbamate is CCOC(=O)NCC(CNC(=O)OCC)(CNC(=O)OCC)CNC(=O)OCC.
What is the InChIKey of ethyl N-[3-(ethoxycarbonylamino)-2,2-bis[(ethoxycarbonylamino)methyl]propyl]carbamate?
The InChIKey is YEYSBWRNJVFFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O8/c1-5-26-13(22)18-9-17(10-19-14(23)27-6-2,11-20-15(24)28-7-3)12-21-16(25)29-8-4/h5-12H2,1-4H3,(H,18,22)(H,19,23)(H,20,24)(H,21,25).
What are the key properties of ethyl N-[3-(ethoxycarbonylamino)-2,2-bis[(ethoxycarbonylamino)methyl]propyl]carbamate?
ethyl N-[3-(ethoxycarbonylamino)-2,2-bis[(ethoxycarbonylamino)methyl]propyl]carbamate has a molecular weight of 420.46 g/mol, XLogP of 0.96, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(ethoxycarbonylamino)-2,2-bis[(ethoxycarbonylamino)methyl]propyl]carbamate is sourced from PubChem (CID 87374449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).