[1-(methoxycarbonylamino)cyclohexyl]carbamic acid

C9H16N2O4 — CID 156766874

IUPAC[1-(methoxycarbonylamino)cyclohexyl]carbamic acid
SMILESCOC(=O)NC1(NC(=O)O)CCCCC1
InChIInChI=1S/C9H16N2O4/c1-15-8(14)11-9(10-7(12)13)5-3-2-4-6-9/h10H,2-6H2,1H3,(H,11,14)(H,12,13)
InChIKeyOMPRQALSDMQRSJ-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.27
Rot. Bonds2

About [1-(methoxycarbonylamino)cyclohexyl]carbamic acid

[1-(methoxycarbonylamino)cyclohexyl]carbamic acid (PubChem CID 156766874) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is [1-(methoxycarbonylamino)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[1-(methoxycarbonylamino)cyclohexyl]carbamic acid
PubChem CID156766874
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name[1-(methoxycarbonylamino)cyclohexyl]carbamic acid
SMILESCOC(=O)NC1(NC(=O)O)CCCCC1
InChIInChI=1S/C9H16N2O4/c1-15-8(14)11-9(10-7(12)13)5-3-2-4-6-9/h10H,2-6H2,1H3,(H,11,14)(H,12,13)
InChIKeyOMPRQALSDMQRSJ-UHFFFAOYSA-N
XLogP1.27
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(methoxycarbonylamino)cyclohexyl]carbamic acid?
The IUPAC name of [1-(methoxycarbonylamino)cyclohexyl]carbamic acid (CID 156766874) is [1-(methoxycarbonylamino)cyclohexyl]carbamic acid.
What is the SMILES notation for [1-(methoxycarbonylamino)cyclohexyl]carbamic acid?
The canonical SMILES for [1-(methoxycarbonylamino)cyclohexyl]carbamic acid is COC(=O)NC1(NC(=O)O)CCCCC1.
What is the InChIKey of [1-(methoxycarbonylamino)cyclohexyl]carbamic acid?
The InChIKey is OMPRQALSDMQRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-15-8(14)11-9(10-7(12)13)5-3-2-4-6-9/h10H,2-6H2,1H3,(H,11,14)(H,12,13).
What are the key properties of [1-(methoxycarbonylamino)cyclohexyl]carbamic acid?
[1-(methoxycarbonylamino)cyclohexyl]carbamic acid has a molecular weight of 216.24 g/mol, XLogP of 1.27, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methoxycarbonylamino)cyclohexyl]carbamic acid is sourced from PubChem (CID 156766874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).