tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-methylpyrrolidine-1-carboxylate

C18H26FNO3 — CID 58580630

IUPACtert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-methylpyrrolidine-1-carboxylate
SMILESCc1ccc(C(O)[C@@H]2C[C@H](C)CN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C18H26FNO3/c1-11-8-15(20(10-11)17(22)23-18(3,4)5)16(21)13-7-6-12(2)14(19)9-13/h6-7,9,11,15-16,21H,8,10H2,1-5H3/t11-,15-,16?/m0/s1
InChIKeyNZTSOCCTMIDBCN-QUJPKXGGSA-N
MW323.41 g/mol
LogP3.81
Rot. Bonds2

About tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 58580630) has the molecular formula C18H26FNO3 and a molecular weight of 323.41 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-methylpyrrolidine-1-carboxylate
PubChem CID58580630
Molecular FormulaC18H26FNO3
Molecular Weight323.41 g/mol
Exact Mass323.19
IUPAC Nametert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-methylpyrrolidine-1-carboxylate
SMILESCc1ccc(C(O)[C@@H]2C[C@H](C)CN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C18H26FNO3/c1-11-8-15(20(10-11)17(22)23-18(3,4)5)16(21)13-7-6-12(2)14(19)9-13/h6-7,9,11,15-16,21H,8,10H2,1-5H3/t11-,15-,16?/m0/s1
InChIKeyNZTSOCCTMIDBCN-QUJPKXGGSA-N
XLogP3.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-methylpyrrolidine-1-carboxylate (CID 58580630) is tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-methylpyrrolidine-1-carboxylate is Cc1ccc(C(O)[C@@H]2C[C@H](C)CN2C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is NZTSOCCTMIDBCN-QUJPKXGGSA-N. The full InChI is InChI=1S/C18H26FNO3/c1-11-8-15(20(10-11)17(22)23-18(3,4)5)16(21)13-7-6-12(2)14(19)9-13/h6-7,9,11,15-16,21H,8,10H2,1-5H3/t11-,15-,16?/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 323.41 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58580630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).