methyl N-[1-(methoxycarbonylamino)butyl]carbamate

C8H16N2O4 — CID 174942846

IUPACmethyl N-[1-(methoxycarbonylamino)butyl]carbamate
SMILESCCCC(NC(=O)OC)NC(=O)OC
InChIInChI=1S/C8H16N2O4/c1-4-5-6(9-7(11)13-2)10-8(12)14-3/h6H,4-5H2,1-3H3,(H,9,11)(H,10,12)
InChIKeyRWOBARMWJJYJRI-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.82
Rot. Bonds4

About methyl N-[1-(methoxycarbonylamino)butyl]carbamate

methyl N-[1-(methoxycarbonylamino)butyl]carbamate (PubChem CID 174942846) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is methyl N-[1-(methoxycarbonylamino)butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(methoxycarbonylamino)butyl]carbamate
PubChem CID174942846
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Namemethyl N-[1-(methoxycarbonylamino)butyl]carbamate
SMILESCCCC(NC(=O)OC)NC(=O)OC
InChIInChI=1S/C8H16N2O4/c1-4-5-6(9-7(11)13-2)10-8(12)14-3/h6H,4-5H2,1-3H3,(H,9,11)(H,10,12)
InChIKeyRWOBARMWJJYJRI-UHFFFAOYSA-N
XLogP0.82
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(carboxyamino)butylcarbamic acid
CID 174487694
methyl N-(1-methoxypentan-2-yl)carbamate
CID 116656283
methyl N-[(1R)-1-iodosylbutyl]carbamate
CID 163635269
methyl N-[(4S)-6-methyl-5-oxooctan-4-yl]carbamate
CID 88946224
methyl N-(2-methyl-3-oxohept-1-en-4-yl)carbamate
CID 163422911
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419
methyl N-[(3R)-2-oxoheptan-3-yl]carbamate
CID 58257437
ethyl 2-(methoxycarbonylamino)hexanoate
CID 91718664
methyl N-(2,4-dioxohexan-3-yl)carbamate
CID 123508434
methyl N-hept-6-en-3-ylcarbamate
CID 176564834
methyl N-(1-aminopentan-3-yl)carbamate
CID 62651614
tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(methoxycarbonylamino)butyl]carbamate?
The IUPAC name of methyl N-[1-(methoxycarbonylamino)butyl]carbamate (CID 174942846) is methyl N-[1-(methoxycarbonylamino)butyl]carbamate.
What is the SMILES notation for methyl N-[1-(methoxycarbonylamino)butyl]carbamate?
The canonical SMILES for methyl N-[1-(methoxycarbonylamino)butyl]carbamate is CCCC(NC(=O)OC)NC(=O)OC.
What is the InChIKey of methyl N-[1-(methoxycarbonylamino)butyl]carbamate?
The InChIKey is RWOBARMWJJYJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-4-5-6(9-7(11)13-2)10-8(12)14-3/h6H,4-5H2,1-3H3,(H,9,11)(H,10,12).
What are the key properties of methyl N-[1-(methoxycarbonylamino)butyl]carbamate?
methyl N-[1-(methoxycarbonylamino)butyl]carbamate has a molecular weight of 204.23 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(methoxycarbonylamino)butyl]carbamate is sourced from PubChem (CID 174942846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).