(2S,5R)-1-tert-butyl-2-carboxy-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate

C24H28FNO5 — CID 173004594

IUPAC(2S,5R)-1-tert-butyl-2-carboxy-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])[C@@H](c2ccc(OCc3ccccc3F)cc2)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C24H28FNO5/c1-23(2,3)26(22(29)30)20(13-14-24(26,4)21(27)28)16-9-11-18(12-10-16)31-15-17-7-5-6-8-19(17)25/h5-12,20H,13-15H2,1-4H3,(H-,27,28,29,30)/t20-,24+,26?/m1/s1
InChIKeyNCIHYTXORVXDHB-LLHWJCAFSA-N
MW429.49 g/mol
LogP4.04
Rot. Bonds5

About (2S,5R)-1-tert-butyl-2-carboxy-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate

(2S,5R)-1-tert-butyl-2-carboxy-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 173004594) has the molecular formula C24H28FNO5 and a molecular weight of 429.49 g/mol. Its IUPAC name is (2S,5R)-1-tert-butyl-2-carboxy-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(2S,5R)-1-tert-butyl-2-carboxy-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate
PubChem CID173004594
Molecular FormulaC24H28FNO5
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name(2S,5R)-1-tert-butyl-2-carboxy-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])[C@@H](c2ccc(OCc3ccccc3F)cc2)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C24H28FNO5/c1-23(2,3)26(22(29)30)20(13-14-24(26,4)21(27)28)16-9-11-18(12-10-16)31-15-17-7-5-6-8-19(17)25/h5-12,20H,13-15H2,1-4H3,(H-,27,28,29,30)/t20-,24+,26?/m1/s1
InChIKeyNCIHYTXORVXDHB-LLHWJCAFSA-N
XLogP4.04
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-1-tert-butyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid
CID 87090165
(2S,5R)-1-tert-butyl-2-carboxy-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylate
CID 173004603
1-tert-butyl-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylic acid
CID 87726139
(2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 59468906
(2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 25064010
methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)pyrrolidine-2-carboxylate
CID 71054465
tert-butyl (2S,5S)-2-[4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 59468939
(2S)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidin-1-ium-2-carboxamide
CID 164788192
2-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20993194
cis-(1R,3S)-3-[4-[(2-fluorophenyl)methoxy]phenyl]cyclopentane-1-carboxamide
CID 161335491
(2S,6S)-1-benzyl-2-(cyanomethyl)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpiperidin-1-ium-1-carboxylic acid
CID 87114893
tert-butyl 2-[4-[(2-fluorophenyl)methoxy]phenyl]-5-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 69157010

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-tert-butyl-2-carboxy-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of (2S,5R)-1-tert-butyl-2-carboxy-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate (CID 173004594) is (2S,5R)-1-tert-butyl-2-carboxy-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for (2S,5R)-1-tert-butyl-2-carboxy-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for (2S,5R)-1-tert-butyl-2-carboxy-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate is CC(C)(C)[N+]1(C(=O)[O-])[C@@H](c2ccc(OCc3ccccc3F)cc2)CC[C@@]1(C)C(=O)O.
What is the InChIKey of (2S,5R)-1-tert-butyl-2-carboxy-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is NCIHYTXORVXDHB-LLHWJCAFSA-N. The full InChI is InChI=1S/C24H28FNO5/c1-23(2,3)26(22(29)30)20(13-14-24(26,4)21(27)28)16-9-11-18(12-10-16)31-15-17-7-5-6-8-19(17)25/h5-12,20H,13-15H2,1-4H3,(H-,27,28,29,30)/t20-,24+,26?/m1/s1.
What are the key properties of (2S,5R)-1-tert-butyl-2-carboxy-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
(2S,5R)-1-tert-butyl-2-carboxy-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 429.49 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-tert-butyl-2-carboxy-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 173004594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).