methyl 4-(formamidocarbamoylamino)cyclohexane-1-carboxylate

C10H17N3O4 — CID 70075440

IUPACmethyl 4-(formamidocarbamoylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)NNC=O)CC1
InChIInChI=1S/C10H17N3O4/c1-17-9(15)7-2-4-8(5-3-7)12-10(16)13-11-6-14/h6-8H,2-5H2,1H3,(H,11,14)(H2,12,13,16)
InChIKeyZJQBUUSITSQJBX-UHFFFAOYSA-N
MW243.26 g/mol
LogP-0.32
Rot. Bonds4

About methyl 4-(formamidocarbamoylamino)cyclohexane-1-carboxylate

methyl 4-(formamidocarbamoylamino)cyclohexane-1-carboxylate (PubChem CID 70075440) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl 4-(formamidocarbamoylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(formamidocarbamoylamino)cyclohexane-1-carboxylate
PubChem CID70075440
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Namemethyl 4-(formamidocarbamoylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)NNC=O)CC1
InChIInChI=1S/C10H17N3O4/c1-17-9(15)7-2-4-8(5-3-7)12-10(16)13-11-6-14/h6-8H,2-5H2,1H3,(H,11,14)(H2,12,13,16)
InChIKeyZJQBUUSITSQJBX-UHFFFAOYSA-N
XLogP-0.32
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(formamidocarbamoylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(formamidocarbamoylamino)cyclohexane-1-carboxylate (CID 70075440) is methyl 4-(formamidocarbamoylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(formamidocarbamoylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(formamidocarbamoylamino)cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)NNC=O)CC1.
What is the InChIKey of methyl 4-(formamidocarbamoylamino)cyclohexane-1-carboxylate?
The InChIKey is ZJQBUUSITSQJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-17-9(15)7-2-4-8(5-3-7)12-10(16)13-11-6-14/h6-8H,2-5H2,1H3,(H,11,14)(H2,12,13,16).
What are the key properties of methyl 4-(formamidocarbamoylamino)cyclohexane-1-carboxylate?
methyl 4-(formamidocarbamoylamino)cyclohexane-1-carboxylate has a molecular weight of 243.26 g/mol, XLogP of -0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(formamidocarbamoylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 70075440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).