1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-chloro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate

C16H21ClN2O4 — CID 10545155

IUPAC1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-chloro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2cnccc2Cl)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21ClN2O4/c1-16(2,3)23-15(21)19-12(5-6-13(19)14(20)22-4)10-9-18-8-7-11(10)17/h7-9,12-13H,5-6H2,1-4H3/t12-,13+/m1/s1
InChIKeyPWDSNFAJNBONII-OLZOCXBDSA-N
MW340.81 g/mol
LogP3.35
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-chloro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-chloro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 10545155) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-chloro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-chloro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate
PubChem CID10545155
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-chloro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2cnccc2Cl)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21ClN2O4/c1-16(2,3)23-15(21)19-12(5-6-13(19)14(20)22-4)10-9-18-8-7-11(10)17/h7-9,12-13H,5-6H2,1-4H3/t12-,13+/m1/s1
InChIKeyPWDSNFAJNBONII-OLZOCXBDSA-N
XLogP3.35
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-chloro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

Gpi-1046
CID 445501
1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 3504
1-(3,3-Dimethyl-2-oxo-butyryl)-pyrrolidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 44365150
1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 44365152
3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate
CID 12050237
3-pyridin-3-ylpropyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 12050236
methyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylate
CID 25275203
3-pyridin-4-ylpropyl (3R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 44350198
3-pyridin-4-ylpropyl (3S)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 44350300
3-pyridin-3-ylpropyl (2R)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 44422373
2-{[(Tert-butoxy)carbonyl]amino}-3-(6-chloropyridin-3-yl)propanoic acid
CID 137698972
Ethyl 2-{[(tert-butoxy)carbonyl]amino}-3-(2-chloropyridin-4-yl)propanoate
CID 137935939

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-chloro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-chloro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate (CID 10545155) is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-chloro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-chloro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-chloro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC[C@H](c2cnccc2Cl)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-chloro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is PWDSNFAJNBONII-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-16(2,3)23-15(21)19-12(5-6-13(19)14(20)22-4)10-9-18-8-7-11(10)17/h7-9,12-13H,5-6H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-chloro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-chloro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 340.81 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-chloro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10545155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).