N-[[(3R,4S)-4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide

C23H31FN2O3 — CID 93001016

IUPACN-[[(3R,4S)-4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
SMILESCOCCN(C[C@H]1CN(Cc2ccco2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C
InChIInChI=1S/C23H31FN2O3/c1-17(2)23(27)26(9-11-28-3)14-19-13-25(15-21-8-5-10-29-21)16-22(19)18-6-4-7-20(24)12-18/h4-8,10,12,17,19,22H,9,11,13-16H2,1-3H3/t19-,22-/m1/s1
InChIKeyPAGXHOBXHCWNQO-DENIHFKCSA-N
MW402.51 g/mol
LogP3.77
Rot. Bonds9

About N-[[(3R,4S)-4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide

N-[[(3R,4S)-4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide (PubChem CID 93001016) has the molecular formula C23H31FN2O3 and a molecular weight of 402.51 g/mol. Its IUPAC name is N-[[(3R,4S)-4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[[(3R,4S)-4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
PubChem CID93001016
Molecular FormulaC23H31FN2O3
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC NameN-[[(3R,4S)-4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
SMILESCOCCN(C[C@H]1CN(Cc2ccco2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C
InChIInChI=1S/C23H31FN2O3/c1-17(2)23(27)26(9-11-28-3)14-19-13-25(15-21-8-5-10-29-21)16-22(19)18-6-4-7-20(24)12-18/h4-8,10,12,17,19,22H,9,11,13-16H2,1-3H3/t19-,22-/m1/s1
InChIKeyPAGXHOBXHCWNQO-DENIHFKCSA-N
XLogP3.77
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4S)-4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The IUPAC name of N-[[(3R,4S)-4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide (CID 93001016) is N-[[(3R,4S)-4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide.
What is the SMILES notation for N-[[(3R,4S)-4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The canonical SMILES for N-[[(3R,4S)-4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide is COCCN(C[C@H]1CN(Cc2ccco2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C.
What is the InChIKey of N-[[(3R,4S)-4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The InChIKey is PAGXHOBXHCWNQO-DENIHFKCSA-N. The full InChI is InChI=1S/C23H31FN2O3/c1-17(2)23(27)26(9-11-28-3)14-19-13-25(15-21-8-5-10-29-21)16-22(19)18-6-4-7-20(24)12-18/h4-8,10,12,17,19,22H,9,11,13-16H2,1-3H3/t19-,22-/m1/s1.
What are the key properties of N-[[(3R,4S)-4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
N-[[(3R,4S)-4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide has a molecular weight of 402.51 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4S)-4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide is sourced from PubChem (CID 93001016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).