methyl N,N-bis[3-(methoxycarbonylamino)propyl]carbamate

C12H23N3O6 — CID 91748741

IUPACmethyl N,N-bis[3-(methoxycarbonylamino)propyl]carbamate
SMILESCOC(=O)NCCCN(CCCNC(=O)OC)C(=O)OC
InChIInChI=1S/C12H23N3O6/c1-19-10(16)13-6-4-8-15(12(18)21-3)9-5-7-14-11(17)20-2/h4-9H2,1-3H3,(H,13,16)(H,14,17)
InChIKeyXUDCEKFZZBVYFS-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.55
Rot. Bonds8

About methyl N,N-bis[3-(methoxycarbonylamino)propyl]carbamate

methyl N,N-bis[3-(methoxycarbonylamino)propyl]carbamate (PubChem CID 91748741) has the molecular formula C12H23N3O6 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl N,N-bis[3-(methoxycarbonylamino)propyl]carbamate.

Molecular Properties

Compound Namemethyl N,N-bis[3-(methoxycarbonylamino)propyl]carbamate
PubChem CID91748741
Molecular FormulaC12H23N3O6
Molecular Weight305.33 g/mol
Exact Mass305.16
IUPAC Namemethyl N,N-bis[3-(methoxycarbonylamino)propyl]carbamate
SMILESCOC(=O)NCCCN(CCCNC(=O)OC)C(=O)OC
InChIInChI=1S/C12H23N3O6/c1-19-10(16)13-6-4-8-15(12(18)21-3)9-5-7-14-11(17)20-2/h4-9H2,1-3H3,(H,13,16)(H,14,17)
InChIKeyXUDCEKFZZBVYFS-UHFFFAOYSA-N
XLogP0.55
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl N-ethyl-N-[2-(methoxycarbonylamino)ethyl]carbamate
CID 141246578
methyl N-[4-(methoxycarbonylamino)butyl]carbamate
CID 2255932
methyl N-[10-(methoxycarbonylamino)decyl]carbamate
CID 54285968
tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 10995997
tert-butyl N-(2-hydroxyethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 11849566
methyl N-[3-[3-acetamidopropyl(acetyl)amino]propyl]carbamate;molecular hydrogen;propane
CID 143730822
tert-butyl N-(4-hydroxybutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
CID 11237430
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
tert-butyl N-[3-[(2-aminooxyacetyl)amino]propyl]-N-[2-(methoxycarbonylamino)ethyl]carbamate
CID 59993765
tert-butyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11411236
4-(methoxycarbonylamino)butylcarbamic acid
CID 139823188
tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 14701445

Frequently Asked Questions

What is the IUPAC name of methyl N,N-bis[3-(methoxycarbonylamino)propyl]carbamate?
The IUPAC name of methyl N,N-bis[3-(methoxycarbonylamino)propyl]carbamate (CID 91748741) is methyl N,N-bis[3-(methoxycarbonylamino)propyl]carbamate.
What is the SMILES notation for methyl N,N-bis[3-(methoxycarbonylamino)propyl]carbamate?
The canonical SMILES for methyl N,N-bis[3-(methoxycarbonylamino)propyl]carbamate is COC(=O)NCCCN(CCCNC(=O)OC)C(=O)OC.
What is the InChIKey of methyl N,N-bis[3-(methoxycarbonylamino)propyl]carbamate?
The InChIKey is XUDCEKFZZBVYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O6/c1-19-10(16)13-6-4-8-15(12(18)21-3)9-5-7-14-11(17)20-2/h4-9H2,1-3H3,(H,13,16)(H,14,17).
What are the key properties of methyl N,N-bis[3-(methoxycarbonylamino)propyl]carbamate?
methyl N,N-bis[3-(methoxycarbonylamino)propyl]carbamate has a molecular weight of 305.33 g/mol, XLogP of 0.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N-bis[3-(methoxycarbonylamino)propyl]carbamate is sourced from PubChem (CID 91748741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).