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

C22H37N2O10P — CID 157073165

IUPAC1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(C[C@@H]2C[C@H](C(=O)OC)N(C(=O)OC(C)(C)C)C2)OCC1(C)C
InChIInChI=1S/C22H37N2O10P/c1-21(2,3)33-20(28)24-11-14(10-15(24)19(27)31-7)12-35(29)32-13-22(4,5)17(34-35)18(26)23-9-8-16(25)30-6/h14-15,17H,8-13H2,1-7H3,(H,23,26)/t14-,15-,17+,35?/m1/s1
InChIKeyRMPOBTMUGZHONA-ZLTPBPNCSA-N
MW520.52 g/mol
LogP2.10
Rot. Bonds7

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

1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 157073165) has the molecular formula C22H37N2O10P and a molecular weight of 520.52 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID157073165
Molecular FormulaC22H37N2O10P
Molecular Weight520.52 g/mol
Exact Mass520.22
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(C[C@@H]2C[C@H](C(=O)OC)N(C(=O)OC(C)(C)C)C2)OCC1(C)C
InChIInChI=1S/C22H37N2O10P/c1-21(2,3)33-20(28)24-11-14(10-15(24)19(27)31-7)12-35(29)32-13-22(4,5)17(34-35)18(26)23-9-8-16(25)30-6/h14-15,17H,8-13H2,1-7H3,(H,23,26)/t14-,15-,17+,35?/m1/s1
InChIKeyRMPOBTMUGZHONA-ZLTPBPNCSA-N
XLogP2.10
TPSA146.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]pyrrolidine-1,2-dicarboxylate (CID 157073165) is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]pyrrolidine-1,2-dicarboxylate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(C[C@@H]2C[C@H](C(=O)OC)N(C(=O)OC(C)(C)C)C2)OCC1(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is RMPOBTMUGZHONA-ZLTPBPNCSA-N. The full InChI is InChI=1S/C22H37N2O10P/c1-21(2,3)33-20(28)24-11-14(10-15(24)19(27)31-7)12-35(29)32-13-22(4,5)17(34-35)18(26)23-9-8-16(25)30-6/h14-15,17H,8-13H2,1-7H3,(H,23,26)/t14-,15-,17+,35?/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 520.52 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 157073165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).