3-O-tert-butyl 4-O-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl] (4S)-2-oxo-1,3-oxazolidine-3,4-dicarboxylate

C20H31N2O13P — CID 129227116

IUPAC3-O-tert-butyl 4-O-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl] (4S)-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)[C@@H]2COC(=O)N2C(=O)OC(C)(C)C)OCC1(C)C
InChIInChI=1S/C20H31N2O13P/c1-19(2,3)34-18(27)22-12(9-30-17(22)26)16(25)31-11-33-36(28)32-10-20(4,5)14(35-36)15(24)21-8-7-13(23)29-6/h12,14H,7-11H2,1-6H3,(H,21,24)/t12-,14-,36?/m0/s1
InChIKeyTUKBLVUDXWZZBX-KICGEWNFSA-N
MW538.44 g/mol
LogP1.49
Rot. Bonds8

About 3-O-tert-butyl 4-O-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl] (4S)-2-oxo-1,3-oxazolidine-3,4-dicarboxylate

3-O-tert-butyl 4-O-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl] (4S)-2-oxo-1,3-oxazolidine-3,4-dicarboxylate (PubChem CID 129227116) has the molecular formula C20H31N2O13P and a molecular weight of 538.44 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl] (4S)-2-oxo-1,3-oxazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl] (4S)-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
PubChem CID129227116
Molecular FormulaC20H31N2O13P
Molecular Weight538.44 g/mol
Exact Mass538.16
IUPAC Name3-O-tert-butyl 4-O-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl] (4S)-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)[C@@H]2COC(=O)N2C(=O)OC(C)(C)C)OCC1(C)C
InChIInChI=1S/C20H31N2O13P/c1-19(2,3)34-18(27)22-12(9-30-17(22)26)16(25)31-11-33-36(28)32-10-20(4,5)14(35-36)15(24)21-8-7-13(23)29-6/h12,14H,7-11H2,1-6H3,(H,21,24)/t12-,14-,36?/m0/s1
InChIKeyTUKBLVUDXWZZBX-KICGEWNFSA-N
XLogP1.49
TPSA182.30 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl] (4S)-2-oxo-1,3-oxazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl] (4S)-2-oxo-1,3-oxazolidine-3,4-dicarboxylate (CID 129227116) is 3-O-tert-butyl 4-O-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl] (4S)-2-oxo-1,3-oxazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl] (4S)-2-oxo-1,3-oxazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl] (4S)-2-oxo-1,3-oxazolidine-3,4-dicarboxylate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)[C@@H]2COC(=O)N2C(=O)OC(C)(C)C)OCC1(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl] (4S)-2-oxo-1,3-oxazolidine-3,4-dicarboxylate?
The InChIKey is TUKBLVUDXWZZBX-KICGEWNFSA-N. The full InChI is InChI=1S/C20H31N2O13P/c1-19(2,3)34-18(27)22-12(9-30-17(22)26)16(25)31-11-33-36(28)32-10-20(4,5)14(35-36)15(24)21-8-7-13(23)29-6/h12,14H,7-11H2,1-6H3,(H,21,24)/t12-,14-,36?/m0/s1.
What are the key properties of 3-O-tert-butyl 4-O-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl] (4S)-2-oxo-1,3-oxazolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl] (4S)-2-oxo-1,3-oxazolidine-3,4-dicarboxylate has a molecular weight of 538.44 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl] (4S)-2-oxo-1,3-oxazolidine-3,4-dicarboxylate is sourced from PubChem (CID 129227116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).