tert-butyl (2S,3R,4S)-2-[(3-chloro-2,4-difluorophenyl)carbamoyl]-3,4-dihydroxypyrrolidine-1-carboxylate

C16H19ClF2N2O5 — CID 156637480

IUPACtert-butyl (2S,3R,4S)-2-[(3-chloro-2,4-difluorophenyl)carbamoyl]-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)Nc1ccc(F)c(Cl)c1F
InChIInChI=1S/C16H19ClF2N2O5/c1-16(2,3)26-15(25)21-6-9(22)13(23)12(21)14(24)20-8-5-4-7(18)10(17)11(8)19/h4-5,9,12-13,22-23H,6H2,1-3H3,(H,20,24)/t9-,12-,13-/m0/s1
InChIKeyAEUMJYLHZFUTCQ-XDTLVQLUSA-N
MW392.79 g/mol
LogP1.90
Rot. Bonds2

About tert-butyl (2S,3R,4S)-2-[(3-chloro-2,4-difluorophenyl)carbamoyl]-3,4-dihydroxypyrrolidine-1-carboxylate

tert-butyl (2S,3R,4S)-2-[(3-chloro-2,4-difluorophenyl)carbamoyl]-3,4-dihydroxypyrrolidine-1-carboxylate (PubChem CID 156637480) has the molecular formula C16H19ClF2N2O5 and a molecular weight of 392.79 g/mol. Its IUPAC name is tert-butyl (2S,3R,4S)-2-[(3-chloro-2,4-difluorophenyl)carbamoyl]-3,4-dihydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4S)-2-[(3-chloro-2,4-difluorophenyl)carbamoyl]-3,4-dihydroxypyrrolidine-1-carboxylate
PubChem CID156637480
Molecular FormulaC16H19ClF2N2O5
Molecular Weight392.79 g/mol
Exact Mass392.10
IUPAC Nametert-butyl (2S,3R,4S)-2-[(3-chloro-2,4-difluorophenyl)carbamoyl]-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)Nc1ccc(F)c(Cl)c1F
InChIInChI=1S/C16H19ClF2N2O5/c1-16(2,3)26-15(25)21-6-9(22)13(23)12(21)14(24)20-8-5-4-7(18)10(17)11(8)19/h4-5,9,12-13,22-23H,6H2,1-3H3,(H,20,24)/t9-,12-,13-/m0/s1
InChIKeyAEUMJYLHZFUTCQ-XDTLVQLUSA-N
XLogP1.90
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.79
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 126628845
tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 94920536
tert-butyl 2-[(4-chlorophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 126652464
tert-butyl (2S,4R)-2-[(2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41373933
4-fluoro-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 77462515
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127525
ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 11370479
tert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate
CID 154627619
tert-butyl 2-[(3-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 4537192
tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate
CID 63302833
(2S)-N-(3-chloro-2,4-difluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide
CID 155717809

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4S)-2-[(3-chloro-2,4-difluorophenyl)carbamoyl]-3,4-dihydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,4S)-2-[(3-chloro-2,4-difluorophenyl)carbamoyl]-3,4-dihydroxypyrrolidine-1-carboxylate (CID 156637480) is tert-butyl (2S,3R,4S)-2-[(3-chloro-2,4-difluorophenyl)carbamoyl]-3,4-dihydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,4S)-2-[(3-chloro-2,4-difluorophenyl)carbamoyl]-3,4-dihydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,4S)-2-[(3-chloro-2,4-difluorophenyl)carbamoyl]-3,4-dihydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)Nc1ccc(F)c(Cl)c1F.
What is the InChIKey of tert-butyl (2S,3R,4S)-2-[(3-chloro-2,4-difluorophenyl)carbamoyl]-3,4-dihydroxypyrrolidine-1-carboxylate?
The InChIKey is AEUMJYLHZFUTCQ-XDTLVQLUSA-N. The full InChI is InChI=1S/C16H19ClF2N2O5/c1-16(2,3)26-15(25)21-6-9(22)13(23)12(21)14(24)20-8-5-4-7(18)10(17)11(8)19/h4-5,9,12-13,22-23H,6H2,1-3H3,(H,20,24)/t9-,12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,3R,4S)-2-[(3-chloro-2,4-difluorophenyl)carbamoyl]-3,4-dihydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,3R,4S)-2-[(3-chloro-2,4-difluorophenyl)carbamoyl]-3,4-dihydroxypyrrolidine-1-carboxylate has a molecular weight of 392.79 g/mol, XLogP of 1.90, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4S)-2-[(3-chloro-2,4-difluorophenyl)carbamoyl]-3,4-dihydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 156637480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).