tert-butyl 3-chloro-2-[(5-methoxycarbonylfuran-2-yl)methoxymethyl]pyrrolidine-1-carboxylate

C17H24ClNO6 — CID 66993359

IUPACtert-butyl 3-chloro-2-[(5-methoxycarbonylfuran-2-yl)methoxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(COCC2C(Cl)CCN2C(=O)OC(C)(C)C)o1
InChIInChI=1S/C17H24ClNO6/c1-17(2,3)25-16(21)19-8-7-12(18)13(19)10-23-9-11-5-6-14(24-11)15(20)22-4/h5-6,12-13H,7-10H2,1-4H3
InChIKeyKEWKKVPUCDBRQJ-UHFFFAOYSA-N
MW373.83 g/mol
LogP3.20
Rot. Bonds5

About tert-butyl 3-chloro-2-[(5-methoxycarbonylfuran-2-yl)methoxymethyl]pyrrolidine-1-carboxylate

tert-butyl 3-chloro-2-[(5-methoxycarbonylfuran-2-yl)methoxymethyl]pyrrolidine-1-carboxylate (PubChem CID 66993359) has the molecular formula C17H24ClNO6 and a molecular weight of 373.83 g/mol. Its IUPAC name is tert-butyl 3-chloro-2-[(5-methoxycarbonylfuran-2-yl)methoxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-chloro-2-[(5-methoxycarbonylfuran-2-yl)methoxymethyl]pyrrolidine-1-carboxylate
PubChem CID66993359
Molecular FormulaC17H24ClNO6
Molecular Weight373.83 g/mol
Exact Mass373.13
IUPAC Nametert-butyl 3-chloro-2-[(5-methoxycarbonylfuran-2-yl)methoxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(COCC2C(Cl)CCN2C(=O)OC(C)(C)C)o1
InChIInChI=1S/C17H24ClNO6/c1-17(2,3)25-16(21)19-8-7-12(18)13(19)10-23-9-11-5-6-14(24-11)15(20)22-4/h5-6,12-13H,7-10H2,1-4H3
InChIKeyKEWKKVPUCDBRQJ-UHFFFAOYSA-N
XLogP3.20
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.83
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(ethoxymethyl)furan-2-carboxylate
CID 4193919
5-[[(2S,3S)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid;uranium
CID 59659409
tert-butyl (2R,3S)-3-benzoyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 56989727
5-[[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid;[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methanol;methyl 5-(bromomethyl)furan-2-carboxylate;methyl 5-[[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methoxymethyl]furan-2-carboxylate;prop-2-en-1-one;uranium
CID 158592905
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
methyl 5-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]methyl]furan-2-carboxylate
CID 107239036
tert-butyl 4-ethyl-2-[5-(methoxymethyl)furan-2-yl]piperidine-1-carboxylate
CID 104921891
tert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate
CID 25001209
methyl 5-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]furan-2-carboxylate;oxalic acid
CID 71784907
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
tert-butyl (3S)-3-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 20648537
tert-butyl (2S,3R)-2-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 96611141

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-2-[(5-methoxycarbonylfuran-2-yl)methoxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-chloro-2-[(5-methoxycarbonylfuran-2-yl)methoxymethyl]pyrrolidine-1-carboxylate (CID 66993359) is tert-butyl 3-chloro-2-[(5-methoxycarbonylfuran-2-yl)methoxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-chloro-2-[(5-methoxycarbonylfuran-2-yl)methoxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-chloro-2-[(5-methoxycarbonylfuran-2-yl)methoxymethyl]pyrrolidine-1-carboxylate is COC(=O)c1ccc(COCC2C(Cl)CCN2C(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl 3-chloro-2-[(5-methoxycarbonylfuran-2-yl)methoxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is KEWKKVPUCDBRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO6/c1-17(2,3)25-16(21)19-8-7-12(18)13(19)10-23-9-11-5-6-14(24-11)15(20)22-4/h5-6,12-13H,7-10H2,1-4H3.
What are the key properties of tert-butyl 3-chloro-2-[(5-methoxycarbonylfuran-2-yl)methoxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-chloro-2-[(5-methoxycarbonylfuran-2-yl)methoxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 373.83 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-2-[(5-methoxycarbonylfuran-2-yl)methoxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66993359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).