tert-butyl (4S)-2-[(4-fluorophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C17H23FN2O4 — CID 169073264

IUPACtert-butyl (4S)-2-[(4-fluorophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCN(C(=O)C1C[C@H](O)CN1C(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)20-10-13(21)9-14(20)15(22)19(4)12-7-5-11(18)6-8-12/h5-8,13-14,21H,9-10H2,1-4H3/t13-,14?/m0/s1
InChIKeyDPGSIJUMPOUWEP-LSLKUGRBSA-N
MW338.38 g/mol
LogP2.16
Rot. Bonds2

About tert-butyl (4S)-2-[(4-fluorophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (4S)-2-[(4-fluorophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 169073264) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is tert-butyl (4S)-2-[(4-fluorophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2-[(4-fluorophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID169073264
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Nametert-butyl (4S)-2-[(4-fluorophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCN(C(=O)C1C[C@H](O)CN1C(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)20-10-13(21)9-14(20)15(22)19(4)12-7-5-11(18)6-8-12/h5-8,13-14,21H,9-10H2,1-4H3/t13-,14?/m0/s1
InChIKeyDPGSIJUMPOUWEP-LSLKUGRBSA-N
XLogP2.16
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,4R)-2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 95769148
tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 67557534
(2S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175438631
tert-butyl (2S,4R)-2-[(2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41373933
sodium;hydride;(4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 173126664
(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2761972
tert-butyl (2S,4S)-4-(2,4-difluoroanilino)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 66970978
tert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 68990901
1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844
tert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
CID 68811255
tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 175932519
(2R,4R)-4-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006168

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-[(4-fluorophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-2-[(4-fluorophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 169073264) is tert-butyl (4S)-2-[(4-fluorophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2-[(4-fluorophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-2-[(4-fluorophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate is CN(C(=O)C1C[C@H](O)CN1C(=O)OC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of tert-butyl (4S)-2-[(4-fluorophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is DPGSIJUMPOUWEP-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)20-10-13(21)9-14(20)15(22)19(4)12-7-5-11(18)6-8-12/h5-8,13-14,21H,9-10H2,1-4H3/t13-,14?/m0/s1.
What are the key properties of tert-butyl (4S)-2-[(4-fluorophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (4S)-2-[(4-fluorophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 338.38 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2-[(4-fluorophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 169073264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).