1,2-benzoxazol-3-one;bis(methyl (2S,4R)-4-(1,2-benzoxazol-3-yloxy)pyrrolidine-2-carboxylate);methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate

C39H44N6O13 — CID 160813661

IUPAC1,2-benzoxazol-3-one;bis(methyl (2S,4R)-4-(1,2-benzoxazol-3-yloxy)pyrrolidine-2-carboxylate);methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2noc3ccccc23)CN1.COC(=O)[C@@H]1C[C@@H](Oc2noc3ccccc23)CN1.COC(=O)[C@@H]1C[C@H](O)CN1.O=c1[nH]oc2ccccc12
InChIInChI=1S/2C13H14N2O4.C7H5NO2.C6H11NO3/c2*1-17-13(16)10-6-8(7-14-10)18-12-9-4-2-3-5-11(9)19-15-12;9-7-5-3-1-2-4-6(5)10-8-7;1-10-6(9)5-2-4(8)3-7-5/h2*2-5,8,10,14H,6-7H2,1H3;1-4H,(H,8,9);4-5,7-8H,2-3H2,1H3/t2*8-,10+;;4-,5-/m11.0/s1
InChIKeySEPWRHPBQWKQFP-JXWPUNOJSA-N
MW804.81 g/mol
LogP2.22
Rot. Bonds7

About 1,2-benzoxazol-3-one;bis(methyl (2S,4R)-4-(1,2-benzoxazol-3-yloxy)pyrrolidine-2-carboxylate);methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate

1,2-benzoxazol-3-one;bis(methyl (2S,4R)-4-(1,2-benzoxazol-3-yloxy)pyrrolidine-2-carboxylate);methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 160813661) has the molecular formula C39H44N6O13 and a molecular weight of 804.81 g/mol. Its IUPAC name is 1,2-benzoxazol-3-one;bis(methyl (2S,4R)-4-(1,2-benzoxazol-3-yloxy)pyrrolidine-2-carboxylate);methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1,2-benzoxazol-3-one;bis(methyl (2S,4R)-4-(1,2-benzoxazol-3-yloxy)pyrrolidine-2-carboxylate);methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID160813661
Molecular FormulaC39H44N6O13
Molecular Weight804.81 g/mol
Exact Mass804.30
IUPAC Name1,2-benzoxazol-3-one;bis(methyl (2S,4R)-4-(1,2-benzoxazol-3-yloxy)pyrrolidine-2-carboxylate);methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2noc3ccccc23)CN1.COC(=O)[C@@H]1C[C@@H](Oc2noc3ccccc23)CN1.COC(=O)[C@@H]1C[C@H](O)CN1.O=c1[nH]oc2ccccc12
InChIInChI=1S/2C13H14N2O4.C7H5NO2.C6H11NO3/c2*1-17-13(16)10-6-8(7-14-10)18-12-9-4-2-3-5-11(9)19-15-12;9-7-5-3-1-2-4-6(5)10-8-7;1-10-6(9)5-2-4(8)3-7-5/h2*2-5,8,10,14H,6-7H2,1H3;1-4H,(H,8,9);4-5,7-8H,2-3H2,1H3/t2*8-,10+;;4-,5-/m11.0/s1
InChIKeySEPWRHPBQWKQFP-JXWPUNOJSA-N
XLogP2.22
TPSA251.74 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.81
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazol-3-one;bis(methyl (2S,4R)-4-(1,2-benzoxazol-3-yloxy)pyrrolidine-2-carboxylate);methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of 1,2-benzoxazol-3-one;bis(methyl (2S,4R)-4-(1,2-benzoxazol-3-yloxy)pyrrolidine-2-carboxylate);methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate (CID 160813661) is 1,2-benzoxazol-3-one;bis(methyl (2S,4R)-4-(1,2-benzoxazol-3-yloxy)pyrrolidine-2-carboxylate);methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for 1,2-benzoxazol-3-one;bis(methyl (2S,4R)-4-(1,2-benzoxazol-3-yloxy)pyrrolidine-2-carboxylate);methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for 1,2-benzoxazol-3-one;bis(methyl (2S,4R)-4-(1,2-benzoxazol-3-yloxy)pyrrolidine-2-carboxylate);methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](Oc2noc3ccccc23)CN1.COC(=O)[C@@H]1C[C@@H](Oc2noc3ccccc23)CN1.COC(=O)[C@@H]1C[C@H](O)CN1.O=c1[nH]oc2ccccc12.
What is the InChIKey of 1,2-benzoxazol-3-one;bis(methyl (2S,4R)-4-(1,2-benzoxazol-3-yloxy)pyrrolidine-2-carboxylate);methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is SEPWRHPBQWKQFP-JXWPUNOJSA-N. The full InChI is InChI=1S/2C13H14N2O4.C7H5NO2.C6H11NO3/c2*1-17-13(16)10-6-8(7-14-10)18-12-9-4-2-3-5-11(9)19-15-12;9-7-5-3-1-2-4-6(5)10-8-7;1-10-6(9)5-2-4(8)3-7-5/h2*2-5,8,10,14H,6-7H2,1H3;1-4H,(H,8,9);4-5,7-8H,2-3H2,1H3/t2*8-,10+;;4-,5-/m11.0/s1.
What are the key properties of 1,2-benzoxazol-3-one;bis(methyl (2S,4R)-4-(1,2-benzoxazol-3-yloxy)pyrrolidine-2-carboxylate);methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate?
1,2-benzoxazol-3-one;bis(methyl (2S,4R)-4-(1,2-benzoxazol-3-yloxy)pyrrolidine-2-carboxylate);methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 804.81 g/mol, XLogP of 2.22, 7 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzoxazol-3-one;bis(methyl (2S,4R)-4-(1,2-benzoxazol-3-yloxy)pyrrolidine-2-carboxylate);methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 160813661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).