tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate

C18H24F2N2O4 — CID 138716386

IUPACtert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCON(C)C(=O)[C@H]1CC[C@@H](c2ccc(F)c(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24F2N2O4/c1-18(2,3)26-17(24)22-14(11-6-7-12(19)13(20)10-11)8-9-15(22)16(23)21(4)25-5/h6-7,10,14-15H,8-9H2,1-5H3/t14-,15+/m0/s1
InChIKeyJNTJXCOIVAAILF-LSDHHAIUSA-N
MW370.40 g/mol
LogP3.43
Rot. Bonds3

About tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 138716386) has the molecular formula C18H24F2N2O4 and a molecular weight of 370.40 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID138716386
Molecular FormulaC18H24F2N2O4
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Nametert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCON(C)C(=O)[C@H]1CC[C@@H](c2ccc(F)c(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24F2N2O4/c1-18(2,3)26-17(24)22-14(11-6-7-12(19)13(20)10-11)8-9-15(22)16(23)21(4)25-5/h6-7,10,14-15H,8-9H2,1-5H3/t14-,15+/m0/s1
InChIKeyJNTJXCOIVAAILF-LSDHHAIUSA-N
XLogP3.43
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-5-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 150519023
tert-butyl 2-[methoxy(methyl)carbamoyl]-5-phenylpyrrolidine-1-carboxylate
CID 87452303
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate
CID 67372399
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate
CID 170902801
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
tert-butyl (2S,5R)-2-cyclododecyl-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 138494316
(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxylic acid
CID 151260950
tert-butyl (4S)-4-(3,4-difluorophenyl)-2,2-dioxooxathiazolidine-3-carboxylate
CID 125498249
tert-butyl (2S,5R)-2-(dimethylcarbamoyl)-5-phenylpyrrolidine-1-carboxylate;cis-(1R,3S)-N,N-dimethyl-3-phenylcyclopentane-1-carboxamide
CID 157353873
tert-butyl (2R,5S)-2-(2-fluoro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 138979841
tert-butyl 4-(3,4-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596037

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate (CID 138716386) is tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate is CON(C)C(=O)[C@H]1CC[C@@H](c2ccc(F)c(F)c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is JNTJXCOIVAAILF-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H24F2N2O4/c1-18(2,3)26-17(24)22-14(11-6-7-12(19)13(20)10-11)8-9-15(22)16(23)21(4)25-5/h6-7,10,14-15H,8-9H2,1-5H3/t14-,15+/m0/s1.
What are the key properties of tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 370.40 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138716386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).