tert-butyl 2-[(2-chloro-6-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate

C18H24ClNO5 — CID 139939729

IUPACtert-butyl 2-[(2-chloro-6-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1cccc(Cl)c1OCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24ClNO5/c1-18(2,3)25-17(22)20-10-6-7-12(20)11-24-15-13(16(21)23-4)8-5-9-14(15)19/h5,8-9,12H,6-7,10-11H2,1-4H3
InChIKeySMSHGSJUBXHEOT-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.90
Rot. Bonds4

About tert-butyl 2-[(2-chloro-6-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(2-chloro-6-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 139939729) has the molecular formula C18H24ClNO5 and a molecular weight of 369.85 g/mol. Its IUPAC name is tert-butyl 2-[(2-chloro-6-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-chloro-6-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate
PubChem CID139939729
Molecular FormulaC18H24ClNO5
Molecular Weight369.85 g/mol
Exact Mass369.13
IUPAC Nametert-butyl 2-[(2-chloro-6-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1cccc(Cl)c1OCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24ClNO5/c1-18(2,3)25-17(22)20-10-6-7-12(20)11-24-15-13(16(21)23-4)8-5-9-14(15)19/h5,8-9,12H,6-7,10-11H2,1-4H3
InChIKeySMSHGSJUBXHEOT-UHFFFAOYSA-N
XLogP3.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[[(2,6-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248919
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 44819169
tert-butyl 2-(2-chloro-3-methoxy-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 69334627
tert-butyl 2-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 71631756
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl (2R)-2-[(6-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 86329405
tert-butyl (2R)-2-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 53469483
tert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248989
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)oxymethyl]piperidine-1-carboxylate
CID 95731974
tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 68999157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-chloro-6-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-chloro-6-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate (CID 139939729) is tert-butyl 2-[(2-chloro-6-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-chloro-6-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-chloro-6-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate is COC(=O)c1cccc(Cl)c1OCC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-chloro-6-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is SMSHGSJUBXHEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO5/c1-18(2,3)25-17(22)20-10-6-7-12(20)11-24-15-13(16(21)23-4)8-5-9-14(15)19/h5,8-9,12H,6-7,10-11H2,1-4H3.
What are the key properties of tert-butyl 2-[(2-chloro-6-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2-chloro-6-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 369.85 g/mol, XLogP of 3.90, 4 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-6-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139939729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).