tert-butyl 2-(2-chloro-3-methoxy-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate

C18H24ClNO5 — CID 69334627

IUPACtert-butyl 2-(2-chloro-3-methoxy-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(C2CCCN2C(=O)OC(C)(C)C)c(Cl)c1OC
InChIInChI=1S/C18H24ClNO5/c1-18(2,3)25-17(22)20-10-6-7-13(20)11-8-9-12(16(21)24-5)15(23-4)14(11)19/h8-9,13H,6-7,10H2,1-5H3
InChIKeyOLDJVRFYQFNYNJ-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.21
Rot. Bonds3

About tert-butyl 2-(2-chloro-3-methoxy-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate

tert-butyl 2-(2-chloro-3-methoxy-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate (PubChem CID 69334627) has the molecular formula C18H24ClNO5 and a molecular weight of 369.85 g/mol. Its IUPAC name is tert-butyl 2-(2-chloro-3-methoxy-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-chloro-3-methoxy-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
PubChem CID69334627
Molecular FormulaC18H24ClNO5
Molecular Weight369.85 g/mol
Exact Mass369.13
IUPAC Nametert-butyl 2-(2-chloro-3-methoxy-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(C2CCCN2C(=O)OC(C)(C)C)c(Cl)c1OC
InChIInChI=1S/C18H24ClNO5/c1-18(2,3)25-17(22)20-10-6-7-13(20)11-8-9-12(16(21)24-5)15(23-4)14(11)19/h8-9,13H,6-7,10H2,1-5H3
InChIKeyOLDJVRFYQFNYNJ-UHFFFAOYSA-N
XLogP4.21
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 53469483
tert-butyl 2-[(2-chloro-6-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 139939729
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate
CID 82279498
tert-butyl 2-[2-chloro-4-(1-methoxyethenyl)phenyl]piperidine-1-carboxylate
CID 176939974
tert-butyl 2-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
CID 155600402
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124634931
tert-butyl (2R)-2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 34178068

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-chloro-3-methoxy-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-chloro-3-methoxy-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate (CID 69334627) is tert-butyl 2-(2-chloro-3-methoxy-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-chloro-3-methoxy-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-chloro-3-methoxy-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate is COC(=O)c1ccc(C2CCCN2C(=O)OC(C)(C)C)c(Cl)c1OC.
What is the InChIKey of tert-butyl 2-(2-chloro-3-methoxy-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is OLDJVRFYQFNYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO5/c1-18(2,3)25-17(22)20-10-6-7-13(20)11-8-9-12(16(21)24-5)15(23-4)14(11)19/h8-9,13H,6-7,10H2,1-5H3.
What are the key properties of tert-butyl 2-(2-chloro-3-methoxy-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2-chloro-3-methoxy-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 369.85 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-chloro-3-methoxy-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 69334627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).