tert-butyl (3S,5S)-5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-hydroxy-3-methyl-2-oxopyrrolidine-1-carboxylate

C18H21ClF2N2O5 — CID 169100965

IUPACtert-butyl (3S,5S)-5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-hydroxy-3-methyl-2-oxopyrrolidine-1-carboxylate
SMILESCN(C(=O)[C@@H]1C[C@](C)(O)C(=O)N1C(=O)OC(C)(C)C)c1cc(Cl)c(F)cc1F
InChIInChI=1S/C18H21ClF2N2O5/c1-17(2,3)28-16(26)23-13(8-18(4,27)15(23)25)14(24)22(5)12-6-9(19)10(20)7-11(12)21/h6-7,13,27H,8H2,1-5H3/t13-,18-/m0/s1
InChIKeyVKLZNBWOJKQQCN-UGSOOPFHSA-N
MW418.82 g/mol
LogP2.87
Rot. Bonds2

About tert-butyl (3S,5S)-5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-hydroxy-3-methyl-2-oxopyrrolidine-1-carboxylate

tert-butyl (3S,5S)-5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-hydroxy-3-methyl-2-oxopyrrolidine-1-carboxylate (PubChem CID 169100965) has the molecular formula C18H21ClF2N2O5 and a molecular weight of 418.82 g/mol. Its IUPAC name is tert-butyl (3S,5S)-5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-hydroxy-3-methyl-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-hydroxy-3-methyl-2-oxopyrrolidine-1-carboxylate
PubChem CID169100965
Molecular FormulaC18H21ClF2N2O5
Molecular Weight418.82 g/mol
Exact Mass418.11
IUPAC Nametert-butyl (3S,5S)-5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-hydroxy-3-methyl-2-oxopyrrolidine-1-carboxylate
SMILESCN(C(=O)[C@@H]1C[C@](C)(O)C(=O)N1C(=O)OC(C)(C)C)c1cc(Cl)c(F)cc1F
InChIInChI=1S/C18H21ClF2N2O5/c1-17(2,3)28-16(26)23-13(8-18(4,27)15(23)25)14(24)22(5)12-6-9(19)10(20)7-11(12)21/h6-7,13,27H,8H2,1-5H3/t13-,18-/m0/s1
InChIKeyVKLZNBWOJKQQCN-UGSOOPFHSA-N
XLogP2.87
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.82
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 67159799
(2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-1-(4-cyclopropyl-6-methyl-2-pyridinyl)-3,4-dihydroxy-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide
CID 175931674
ditert-butyl 4-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 150704119
tert-butyl (4S)-4-(4-chloro-3-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138552439
tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-oxoimidazolidine-1-carboxylate
CID 168966846
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 169498666
tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate
CID 90964644
tert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 129387404
tert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate
CID 170749381
1-O-tert-butyl 2-O,4-O-diethyl (2S,4S)-4-(2-aminoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 56602093
tert-butyl 6-(4-chloro-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 142586786

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-hydroxy-3-methyl-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-hydroxy-3-methyl-2-oxopyrrolidine-1-carboxylate (CID 169100965) is tert-butyl (3S,5S)-5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-hydroxy-3-methyl-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-hydroxy-3-methyl-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-hydroxy-3-methyl-2-oxopyrrolidine-1-carboxylate is CN(C(=O)[C@@H]1C[C@](C)(O)C(=O)N1C(=O)OC(C)(C)C)c1cc(Cl)c(F)cc1F.
What is the InChIKey of tert-butyl (3S,5S)-5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-hydroxy-3-methyl-2-oxopyrrolidine-1-carboxylate?
The InChIKey is VKLZNBWOJKQQCN-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H21ClF2N2O5/c1-17(2,3)28-16(26)23-13(8-18(4,27)15(23)25)14(24)22(5)12-6-9(19)10(20)7-11(12)21/h6-7,13,27H,8H2,1-5H3/t13-,18-/m0/s1.
What are the key properties of tert-butyl (3S,5S)-5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-hydroxy-3-methyl-2-oxopyrrolidine-1-carboxylate?
tert-butyl (3S,5S)-5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-hydroxy-3-methyl-2-oxopyrrolidine-1-carboxylate has a molecular weight of 418.82 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-hydroxy-3-methyl-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 169100965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).