2-O-benzhydryl 1-O-tert-butyl (2S,4S)-4-deuteriooxypyrrolidine-1,2-dicarboxylate

C23H27NO5 — CID 139879009

IUPAC2-O-benzhydryl 1-O-tert-butyl (2S,4S)-4-deuteriooxypyrrolidine-1,2-dicarboxylate
SMILES[2H]O[C@H]1C[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H27NO5/c1-23(2,3)29-22(27)24-15-18(25)14-19(24)21(26)28-20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-20,25H,14-15H2,1-3H3/t18-,19-/m0/s1/i25D
InChIKeyAZBYBUOTXNMXJV-APHUYTLWSA-N
MW398.48 g/mol
LogP3.69
Rot. Bonds5

About 2-O-benzhydryl 1-O-tert-butyl (2S,4S)-4-deuteriooxypyrrolidine-1,2-dicarboxylate

2-O-benzhydryl 1-O-tert-butyl (2S,4S)-4-deuteriooxypyrrolidine-1,2-dicarboxylate (PubChem CID 139879009) has the molecular formula C23H27NO5 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-O-benzhydryl 1-O-tert-butyl (2S,4S)-4-deuteriooxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzhydryl 1-O-tert-butyl (2S,4S)-4-deuteriooxypyrrolidine-1,2-dicarboxylate
PubChem CID139879009
Molecular FormulaC23H27NO5
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name2-O-benzhydryl 1-O-tert-butyl (2S,4S)-4-deuteriooxypyrrolidine-1,2-dicarboxylate
SMILES[2H]O[C@H]1C[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H27NO5/c1-23(2,3)29-22(27)24-15-18(25)14-19(24)21(26)28-20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-20,25H,14-15H2,1-3H3/t18-,19-/m0/s1/i25D
InChIKeyAZBYBUOTXNMXJV-APHUYTLWSA-N
XLogP3.69
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
tert-butyl (2R,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456700
Z-Asn-Phe-psi (CH(OH)CH2N)Pro-OtBu
CID 451719
tert-Butyl 1-(3-((2S)-3-carbamoyl-2-((phenylmethoxy)carbonylamino)propanoylamino)(2S,3S)-2-hydroxy-4-phenylbutyl)pyrrolidine-2-carboxylate
CID 451720
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate
CID 44456703
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
N-(Carbobenzyloxy)-DL-proline
CID 232388
1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
CID 391517
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168

Frequently Asked Questions

What is the IUPAC name of 2-O-benzhydryl 1-O-tert-butyl (2S,4S)-4-deuteriooxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzhydryl 1-O-tert-butyl (2S,4S)-4-deuteriooxypyrrolidine-1,2-dicarboxylate (CID 139879009) is 2-O-benzhydryl 1-O-tert-butyl (2S,4S)-4-deuteriooxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzhydryl 1-O-tert-butyl (2S,4S)-4-deuteriooxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzhydryl 1-O-tert-butyl (2S,4S)-4-deuteriooxypyrrolidine-1,2-dicarboxylate is [2H]O[C@H]1C[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-O-benzhydryl 1-O-tert-butyl (2S,4S)-4-deuteriooxypyrrolidine-1,2-dicarboxylate?
The InChIKey is AZBYBUOTXNMXJV-APHUYTLWSA-N. The full InChI is InChI=1S/C23H27NO5/c1-23(2,3)29-22(27)24-15-18(25)14-19(24)21(26)28-20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-20,25H,14-15H2,1-3H3/t18-,19-/m0/s1/i25D.
What are the key properties of 2-O-benzhydryl 1-O-tert-butyl (2S,4S)-4-deuteriooxypyrrolidine-1,2-dicarboxylate?
2-O-benzhydryl 1-O-tert-butyl (2S,4S)-4-deuteriooxypyrrolidine-1,2-dicarboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzhydryl 1-O-tert-butyl (2S,4S)-4-deuteriooxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 139879009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).