tert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C21H30F2N2O5 — CID 175911315

IUPACtert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Nc2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1CO
InChIInChI=1S/C21H30F2N2O5/c1-21(2,3)30-20(27)25-10-15(8-16(25)11-26)24-14-6-7-17(29-19(22)23)18(9-14)28-12-13-4-5-13/h6-7,9,13,15-16,19,24,26H,4-5,8,10-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyJUSLDRHJTOMVDG-JKSUJKDBSA-N
MW428.48 g/mol
LogP3.86
Rot. Bonds8

About tert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 175911315) has the molecular formula C21H30F2N2O5 and a molecular weight of 428.48 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID175911315
Molecular FormulaC21H30F2N2O5
Molecular Weight428.48 g/mol
Exact Mass428.21
IUPAC Nametert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Nc2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1CO
InChIInChI=1S/C21H30F2N2O5/c1-21(2,3)30-20(27)25-10-15(8-16(25)11-26)24-14-6-7-17(29-19(22)23)18(9-14)28-12-13-4-5-13/h6-7,9,13,15-16,19,24,26H,4-5,8,10-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyJUSLDRHJTOMVDG-JKSUJKDBSA-N
XLogP3.86
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 175911315) is tert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](Nc2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1CO.
What is the InChIKey of tert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is JUSLDRHJTOMVDG-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H30F2N2O5/c1-21(2,3)30-20(27)25-10-15(8-16(25)11-26)24-14-6-7-17(29-19(22)23)18(9-14)28-12-13-4-5-13/h6-7,9,13,15-16,19,24,26H,4-5,8,10-12H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 428.48 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175911315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).