tert-butyl (2S)-2-[(2R)-2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoate

C19H33F2NO3 — CID 178086973

IUPACtert-butyl (2S)-2-[(2R)-2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N1CCC[C@@H]1C(F)(F)C1CCOCC1
InChIInChI=1S/C19H33F2NO3/c1-13(2)16(17(23)25-18(3,4)5)22-10-6-7-15(22)19(20,21)14-8-11-24-12-9-14/h13-16H,6-12H2,1-5H3/t15-,16+/m1/s1
InChIKeySSVNGJDWIWZMMR-CVEARBPZSA-N
MW361.47 g/mol
LogP3.88
Rot. Bonds5

About tert-butyl (2S)-2-[(2R)-2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoate

tert-butyl (2S)-2-[(2R)-2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoate (PubChem CID 178086973) has the molecular formula C19H33F2NO3 and a molecular weight of 361.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2R)-2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2R)-2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoate
PubChem CID178086973
Molecular FormulaC19H33F2NO3
Molecular Weight361.47 g/mol
Exact Mass361.24
IUPAC Nametert-butyl (2S)-2-[(2R)-2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N1CCC[C@@H]1C(F)(F)C1CCOCC1
InChIInChI=1S/C19H33F2NO3/c1-13(2)16(17(23)25-18(3,4)5)22-10-6-7-15(22)19(20,21)14-8-11-24-12-9-14/h13-16H,6-12H2,1-5H3/t15-,16+/m1/s1
InChIKeySSVNGJDWIWZMMR-CVEARBPZSA-N
XLogP3.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-[(2R)-2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2R)-2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[(2R)-2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoate (CID 178086973) is tert-butyl (2S)-2-[(2R)-2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2R)-2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2R)-2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoate is CC(C)[C@@H](C(=O)OC(C)(C)C)N1CCC[C@@H]1C(F)(F)C1CCOCC1.
What is the InChIKey of tert-butyl (2S)-2-[(2R)-2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoate?
The InChIKey is SSVNGJDWIWZMMR-CVEARBPZSA-N. The full InChI is InChI=1S/C19H33F2NO3/c1-13(2)16(17(23)25-18(3,4)5)22-10-6-7-15(22)19(20,21)14-8-11-24-12-9-14/h13-16H,6-12H2,1-5H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(2R)-2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoate?
tert-butyl (2S)-2-[(2R)-2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoate has a molecular weight of 361.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2R)-2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoate is sourced from PubChem (CID 178086973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).