propan-2-yl 3-[(2-chloro-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl)amino]propanoate

C12H21ClNO6P — CID 123458126

IUPACpropan-2-yl 3-[(2-chloro-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl)amino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)C1OP(=O)(Cl)OCC1(C)C
InChIInChI=1S/C12H21ClNO6P/c1-8(2)19-9(15)5-6-14-11(16)10-12(3,4)7-18-21(13,17)20-10/h8,10H,5-7H2,1-4H3,(H,14,16)
InChIKeyNOOWAOSEKPQINR-UHFFFAOYSA-N
MW341.73 g/mol
LogP2.23
Rot. Bonds5

About propan-2-yl 3-[(2-chloro-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl)amino]propanoate

propan-2-yl 3-[(2-chloro-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl)amino]propanoate (PubChem CID 123458126) has the molecular formula C12H21ClNO6P and a molecular weight of 341.73 g/mol. Its IUPAC name is propan-2-yl 3-[(2-chloro-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(2-chloro-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl)amino]propanoate
PubChem CID123458126
Molecular FormulaC12H21ClNO6P
Molecular Weight341.73 g/mol
Exact Mass341.08
IUPAC Namepropan-2-yl 3-[(2-chloro-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl)amino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)C1OP(=O)(Cl)OCC1(C)C
InChIInChI=1S/C12H21ClNO6P/c1-8(2)19-9(15)5-6-14-11(16)10-12(3,4)7-18-21(13,17)20-10/h8,10H,5-7H2,1-4H3,(H,14,16)
InChIKeyNOOWAOSEKPQINR-UHFFFAOYSA-N
XLogP2.23
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.73
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(2-chloro-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl)amino]propanoate?
The IUPAC name of propan-2-yl 3-[(2-chloro-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl)amino]propanoate (CID 123458126) is propan-2-yl 3-[(2-chloro-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl)amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[(2-chloro-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl)amino]propanoate?
The canonical SMILES for propan-2-yl 3-[(2-chloro-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl)amino]propanoate is CC(C)OC(=O)CCNC(=O)C1OP(=O)(Cl)OCC1(C)C.
What is the InChIKey of propan-2-yl 3-[(2-chloro-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl)amino]propanoate?
The InChIKey is NOOWAOSEKPQINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClNO6P/c1-8(2)19-9(15)5-6-14-11(16)10-12(3,4)7-18-21(13,17)20-10/h8,10H,5-7H2,1-4H3,(H,14,16).
What are the key properties of propan-2-yl 3-[(2-chloro-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl)amino]propanoate?
propan-2-yl 3-[(2-chloro-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl)amino]propanoate has a molecular weight of 341.73 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(2-chloro-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 123458126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).