2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate

C18H21F2NO4 — CID 11727918

IUPAC2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(=C(F)F)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H21F2NO4/c1-18(2,3)25-17(23)21-10-13(15(19)20)9-14(21)16(22)24-11-12-7-5-4-6-8-12/h4-8,14H,9-11H2,1-3H3/t14-/m0/s1
InChIKeyNMAXQXNFYRENIW-AWEZNQCLSA-N
MW353.37 g/mol
LogP3.89
Rot. Bonds3

About 2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate (PubChem CID 11727918) has the molecular formula C18H21F2NO4 and a molecular weight of 353.37 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
PubChem CID11727918
Molecular FormulaC18H21F2NO4
Molecular Weight353.37 g/mol
Exact Mass353.14
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(=C(F)F)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H21F2NO4/c1-18(2,3)25-17(23)21-10-13(15(19)20)9-14(21)16(22)24-11-12-7-5-4-6-8-12/h4-8,14H,9-11H2,1-3H3/t14-/m0/s1
InChIKeyNMAXQXNFYRENIW-AWEZNQCLSA-N
XLogP3.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
N-(Carbobenzyloxy)-DL-proline
CID 232388
N-Carbobenzoxy-L-proline-1,2-dibromoethyl ester
CID 21125184
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
Benzyl (2R,4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10566995
N-Carbobenzyloxy-4-keto-L-proline
CID 11076282
1-[(Benzyloxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114537
(R)-2-(1-(benzyloxycarbonyl)-N-(2-fluoroacetyl)pyrrolidine-2-carboxamido)acetic acid
CID 44434247

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate (CID 11727918) is 2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC(=C(F)F)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate?
The InChIKey is NMAXQXNFYRENIW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21F2NO4/c1-18(2,3)25-17(23)21-10-13(15(19)20)9-14(21)16(22)24-11-12-7-5-4-6-8-12/h4-8,14H,9-11H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate has a molecular weight of 353.37 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11727918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).