tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate

C16H22ClFN2O2 — CID 171314869

IUPACtert-butyl N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)19-11-7-8-20(9-11)10-12-13(17)5-4-6-14(12)18/h4-6,11H,7-10H2,1-3H3,(H,19,21)
InChIKeyUVYQWYPMDCRLEG-UHFFFAOYSA-N
MW328.81 g/mol
LogP3.58
Rot. Bonds3

About tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 171314869) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.81 g/mol. Its IUPAC name is tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID171314869
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.81 g/mol
Exact Mass328.14
IUPAC Nametert-butyl N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)19-11-7-8-20(9-11)10-12-13(17)5-4-6-14(12)18/h4-6,11H,7-10H2,1-3H3,(H,19,21)
InChIKeyUVYQWYPMDCRLEG-UHFFFAOYSA-N
XLogP3.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-N-(2-chloro-4-fluorobenzyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 11623560
tert-butyl (2S)-2-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 2477979
(S)-N-(2-chlorobenzyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 44578077
(2S)-N-(2-chloro-4-fluorobenzyl)-1-ethylpyrrolidine-2-carboxamide
CID 49865009
(2S)-1-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 49865010
(R)-tert-butyl 2-((R)-2-((2-chlorobenzyl)carbamoyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 50944090
(4S)-N-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 25020192
(4R)-N-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 59362327
N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methyl-2-propen-1-yl)-5-oxoprolinamide
CID 67460053
(4S)-N-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-1-methyl-2-oxoimidazolidine-4-carboxamide
CID 71463297
1-Benzyl-3-(tert-butoxycarbonylamino)pyrrolidine
CID 3575823
(3R)-(+)-1-Benzyl-3-(tert-butoxycarbonylamino)pyrrolidine
CID 10286119

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate (CID 171314869) is tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2c(F)cccc2Cl)C1.
What is the InChIKey of tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is UVYQWYPMDCRLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)19-11-7-8-20(9-11)10-12-13(17)5-4-6-14(12)18/h4-6,11H,7-10H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 328.81 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 171314869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).