methyl (NE)-N-[amino(propan-2-yloxy)methylidene]carbamate

C6H12N2O3 — CID 88749577

IUPACmethyl (NE)-N-[amino(propan-2-yloxy)methylidene]carbamate
SMILESCOC(=O)/N=C(\N)OC(C)C
InChIInChI=1S/C6H12N2O3/c1-4(2)11-5(7)8-6(9)10-3/h4H,1-3H3,(H2,7,8,9)
InChIKeyJWLFHKWUHRXVKA-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.49
Rot. Bonds1

About methyl (NE)-N-[amino(propan-2-yloxy)methylidene]carbamate

methyl (NE)-N-[amino(propan-2-yloxy)methylidene]carbamate (PubChem CID 88749577) has the molecular formula C6H12N2O3 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl (NE)-N-[amino(propan-2-yloxy)methylidene]carbamate.

Molecular Properties

Compound Namemethyl (NE)-N-[amino(propan-2-yloxy)methylidene]carbamate
PubChem CID88749577
Molecular FormulaC6H12N2O3
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC Namemethyl (NE)-N-[amino(propan-2-yloxy)methylidene]carbamate
SMILESCOC(=O)/N=C(\N)OC(C)C
InChIInChI=1S/C6H12N2O3/c1-4(2)11-5(7)8-6(9)10-3/h4H,1-3H3,(H2,7,8,9)
InChIKeyJWLFHKWUHRXVKA-UHFFFAOYSA-N
XLogP0.49
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-carbomethoxy-O-isopropylisourea
CID 53978222
methyl N-(C-propan-2-yloxycarbonimidoyl)carbamate
CID 140335035
Diaminomethylidene(ethoxycarbonyl)azanium
CID 90723726
methyl (NZ)-N-[amino(propan-2-yloxy)methylidene]carbamate
CID 12917980
methyl (NZ)-N-[amino(ethoxy)methylidene]carbamate
CID 13017809
Ethoxycarbonylguanidine
CID 13462912
butyl (NZ)-N-[amino(methoxy)methylidene]carbamate
CID 19347841
propan-2-yl (NE)-N-(1-aminoethylidene)carbamate
CID 20754856
2-Ethyl-1-methoxycarbonylisourea
CID 53692308
butyl N-[amino(methoxy)methylidene]carbamate
CID 53997944
N-carbethoxy-O-methylisourea
CID 54158122
butyl N-(diaminomethylidene)carbamate
CID 54378308

Frequently Asked Questions

What is the IUPAC name of methyl (NE)-N-[amino(propan-2-yloxy)methylidene]carbamate?
The IUPAC name of methyl (NE)-N-[amino(propan-2-yloxy)methylidene]carbamate (CID 88749577) is methyl (NE)-N-[amino(propan-2-yloxy)methylidene]carbamate.
What is the SMILES notation for methyl (NE)-N-[amino(propan-2-yloxy)methylidene]carbamate?
The canonical SMILES for methyl (NE)-N-[amino(propan-2-yloxy)methylidene]carbamate is COC(=O)/N=C(\N)OC(C)C.
What is the InChIKey of methyl (NE)-N-[amino(propan-2-yloxy)methylidene]carbamate?
The InChIKey is JWLFHKWUHRXVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3/c1-4(2)11-5(7)8-6(9)10-3/h4H,1-3H3,(H2,7,8,9).
What are the key properties of methyl (NE)-N-[amino(propan-2-yloxy)methylidene]carbamate?
methyl (NE)-N-[amino(propan-2-yloxy)methylidene]carbamate has a molecular weight of 160.17 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NE)-N-[amino(propan-2-yloxy)methylidene]carbamate is sourced from PubChem (CID 88749577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).