(1,1-dioxothiolan-3-yl) N-amino-N-dimethoxyphosphorylcarbamate

C7H15N2O7PS — CID 167046451

IUPAC(1,1-dioxothiolan-3-yl) N-amino-N-dimethoxyphosphorylcarbamate
SMILESCOP(=O)(OC)N(N)C(=O)OC1CCS(=O)(=O)C1
InChIInChI=1S/C7H15N2O7PS/c1-14-17(11,15-2)9(8)7(10)16-6-3-4-18(12,13)5-6/h6H,3-5,8H2,1-2H3
InChIKeyODNVNMJDSCITJJ-UHFFFAOYSA-N
MW302.25 g/mol
LogP-0.11
Rot. Bonds4

About (1,1-dioxothiolan-3-yl) N-amino-N-dimethoxyphosphorylcarbamate

(1,1-dioxothiolan-3-yl) N-amino-N-dimethoxyphosphorylcarbamate (PubChem CID 167046451) has the molecular formula C7H15N2O7PS and a molecular weight of 302.25 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) N-amino-N-dimethoxyphosphorylcarbamate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) N-amino-N-dimethoxyphosphorylcarbamate
PubChem CID167046451
Molecular FormulaC7H15N2O7PS
Molecular Weight302.25 g/mol
Exact Mass302.03
IUPAC Name(1,1-dioxothiolan-3-yl) N-amino-N-dimethoxyphosphorylcarbamate
SMILESCOP(=O)(OC)N(N)C(=O)OC1CCS(=O)(=O)C1
InChIInChI=1S/C7H15N2O7PS/c1-14-17(11,15-2)9(8)7(10)16-6-3-4-18(12,13)5-6/h6H,3-5,8H2,1-2H3
InChIKeyODNVNMJDSCITJJ-UHFFFAOYSA-N
XLogP-0.11
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1,1-dioxothiolan-3-yl) N-amino-N-[bis(2,2,2-trifluoroethoxy)phosphoryl]carbamate
CID 167046449
(1,1-dioxothiolan-3-yl) N-amino-N-methylsulfonylcarbamate
CID 167046402
(1,1-dioxothiolan-3-yl) N-amino-N-ethenylsulfonylcarbamate
CID 167046399
bis(1,1-dioxothiolan-3-yl) carbonate
CID 2835679
(1,1-dioxothiolan-3-yl) prop-2-enoate
CID 54012913
3-but-2-en-2-yloxythiolane 1,1-dioxide
CID 70631356
[(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate
CID 40530092
[2-(1,1-dioxothiolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate
CID 166570820
3-dimethoxyphosphorylthiolane 1,1-dioxide
CID 3733343
(1,1-dioxothiolan-3-yl) N-(4-fluorobenzoyl)carbamate
CID 4637284
(1,1-dioxothiolan-3-yl) 5-tert-butylthiophene-2-carboxylate
CID 86779390
(3S)-3-ethoxythiolane 1,1-dioxide
CID 40511911

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) N-amino-N-dimethoxyphosphorylcarbamate?
The IUPAC name of (1,1-dioxothiolan-3-yl) N-amino-N-dimethoxyphosphorylcarbamate (CID 167046451) is (1,1-dioxothiolan-3-yl) N-amino-N-dimethoxyphosphorylcarbamate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) N-amino-N-dimethoxyphosphorylcarbamate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) N-amino-N-dimethoxyphosphorylcarbamate is COP(=O)(OC)N(N)C(=O)OC1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) N-amino-N-dimethoxyphosphorylcarbamate?
The InChIKey is ODNVNMJDSCITJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N2O7PS/c1-14-17(11,15-2)9(8)7(10)16-6-3-4-18(12,13)5-6/h6H,3-5,8H2,1-2H3.
What are the key properties of (1,1-dioxothiolan-3-yl) N-amino-N-dimethoxyphosphorylcarbamate?
(1,1-dioxothiolan-3-yl) N-amino-N-dimethoxyphosphorylcarbamate has a molecular weight of 302.25 g/mol, XLogP of -0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) N-amino-N-dimethoxyphosphorylcarbamate is sourced from PubChem (CID 167046451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).