2-fluoroethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C22H27BrFN3O3 — CID 160736423

IUPAC2-fluoroethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCCF)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C22H27BrFN3O3/c1-14(2)20(26-22(29)30-11-9-24)21(28)27-10-3-4-19(27)18-12-16(13-25-18)15-5-7-17(23)8-6-15/h5-8,13-14,19-20H,3-4,9-12H2,1-2H3,(H,26,29)/t19-,20-/m0/s1
InChIKeyRUZWWUSLUDRAMR-PMACEKPBSA-N
MW480.38 g/mol
LogP4.35
Rot. Bonds7

About 2-fluoroethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

2-fluoroethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 160736423) has the molecular formula C22H27BrFN3O3 and a molecular weight of 480.38 g/mol. Its IUPAC name is 2-fluoroethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2-fluoroethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID160736423
Molecular FormulaC22H27BrFN3O3
Molecular Weight480.38 g/mol
Exact Mass479.12
IUPAC Name2-fluoroethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCCF)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C22H27BrFN3O3/c1-14(2)20(26-22(29)30-11-9-24)21(28)27-10-3-4-19(27)18-12-16(13-25-18)15-5-7-17(23)8-6-15/h5-8,13-14,19-20H,3-4,9-12H2,1-2H3,(H,26,29)/t19-,20-/m0/s1
InChIKeyRUZWWUSLUDRAMR-PMACEKPBSA-N
XLogP4.35
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxohex-4-en-2-yl]carbamate
CID 11683917
tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate
CID 11719809
tert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
CID 21071741
tert-butyl N-[3-(4-bromophenyl)-4-cyclopropyl-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
CID 21071747
tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
CID 59205299
(3s)-1-[(2s,3s)-2-[(Tert-butoxycarbonyl)amino]-3-(4-bromophenyl)-1-oxobutanyl]-3-fluoropyrrolidine
CID 59205313
tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxohex-4-en-2-yl]carbamate
CID 68432086
tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate
CID 69345864
tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate
CID 69370936
tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 69371721
tert-butyl N-[3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 69719941
tert-butyl N-[(3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
CID 70330380

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2-fluoroethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 160736423) is 2-fluoroethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2-fluoroethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2-fluoroethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCCF)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1.
What is the InChIKey of 2-fluoroethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RUZWWUSLUDRAMR-PMACEKPBSA-N. The full InChI is InChI=1S/C22H27BrFN3O3/c1-14(2)20(26-22(29)30-11-9-24)21(28)27-10-3-4-19(27)18-12-16(13-25-18)15-5-7-17(23)8-6-15/h5-8,13-14,19-20H,3-4,9-12H2,1-2H3,(H,26,29)/t19-,20-/m0/s1.
What are the key properties of 2-fluoroethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
2-fluoroethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 480.38 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 160736423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).