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

C21H24ClFN2O3 — CID 6733960

IUPAC(2-methoxy-2-phenylethyl) N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCOC(COC(=O)NC1CCN(Cc2c(F)cccc2Cl)C1)c1ccccc1
InChIInChI=1S/C21H24ClFN2O3/c1-27-20(15-6-3-2-4-7-15)14-28-21(26)24-16-10-11-25(12-16)13-17-18(22)8-5-9-19(17)23/h2-9,16,20H,10-14H2,1H3,(H,24,26)
InChIKeyMYXDQNYCVLAMMV-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.17
Rot. Bonds7

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

(2-methoxy-2-phenylethyl) N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 6733960) has the molecular formula C21H24ClFN2O3 and a molecular weight of 406.89 g/mol. Its IUPAC name is (2-methoxy-2-phenylethyl) N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name(2-methoxy-2-phenylethyl) N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID6733960
Molecular FormulaC21H24ClFN2O3
Molecular Weight406.89 g/mol
Exact Mass406.15
IUPAC Name(2-methoxy-2-phenylethyl) N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCOC(COC(=O)NC1CCN(Cc2c(F)cccc2Cl)C1)c1ccccc1
InChIInChI=1S/C21H24ClFN2O3/c1-27-20(15-6-3-2-4-7-15)14-28-21(26)24-16-10-11-25(12-16)13-17-18(22)8-5-9-19(17)23/h2-9,16,20H,10-14H2,1H3,(H,24,26)
InChIKeyMYXDQNYCVLAMMV-UHFFFAOYSA-N
XLogP4.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-phenylethyl) N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of (2-methoxy-2-phenylethyl) N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate (CID 6733960) is (2-methoxy-2-phenylethyl) N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for (2-methoxy-2-phenylethyl) N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for (2-methoxy-2-phenylethyl) N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate is COC(COC(=O)NC1CCN(Cc2c(F)cccc2Cl)C1)c1ccccc1.
What is the InChIKey of (2-methoxy-2-phenylethyl) N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is MYXDQNYCVLAMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O3/c1-27-20(15-6-3-2-4-7-15)14-28-21(26)24-16-10-11-25(12-16)13-17-18(22)8-5-9-19(17)23/h2-9,16,20H,10-14H2,1H3,(H,24,26).
What are the key properties of (2-methoxy-2-phenylethyl) N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate?
(2-methoxy-2-phenylethyl) N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 406.89 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-phenylethyl) N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6733960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).