(2S,5R)-1-tert-butyl-2-carboxy-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylate

C24H29NO5 — CID 173004603

IUPAC(2S,5R)-1-tert-butyl-2-carboxy-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])[C@@H](c2ccc(OCc3ccccc3)cc2)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C24H29NO5/c1-23(2,3)25(22(28)29)20(14-15-24(25,4)21(26)27)18-10-12-19(13-11-18)30-16-17-8-6-5-7-9-17/h5-13,20H,14-16H2,1-4H3,(H-,26,27,28,29)/t20-,24+,25?/m1/s1
InChIKeyDFEXCRYCNJZCHL-NNTPGIFBSA-N
MW411.50 g/mol
LogP3.90
Rot. Bonds5

About (2S,5R)-1-tert-butyl-2-carboxy-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylate

(2S,5R)-1-tert-butyl-2-carboxy-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylate (PubChem CID 173004603) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is (2S,5R)-1-tert-butyl-2-carboxy-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(2S,5R)-1-tert-butyl-2-carboxy-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylate
PubChem CID173004603
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name(2S,5R)-1-tert-butyl-2-carboxy-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])[C@@H](c2ccc(OCc3ccccc3)cc2)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C24H29NO5/c1-23(2,3)25(22(28)29)20(14-15-24(25,4)21(26)27)18-10-12-19(13-11-18)30-16-17-8-6-5-7-9-17/h5-13,20H,14-16H2,1-4H3,(H-,26,27,28,29)/t20-,24+,25?/m1/s1
InChIKeyDFEXCRYCNJZCHL-NNTPGIFBSA-N
XLogP3.90
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,5R)-1-tert-butyl-2-carboxy-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylate with MolForge

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Related Compounds

(5R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylic acid
CID 90693515
2-[1-hydroxy-2-(4-phenylmethoxyphenyl)cyclohexyl]acetic acid
CID 91366946
2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 151797160
(2R)-1-methyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid
CID 66700307
2,2-dimethyl-3-(4-phenylmethoxyphenyl)cyclobutan-1-ol
CID 81416557
2,2,6,6-tetramethyl-4-(4-phenylmethoxyphenyl)piperidine
CID 21421702
tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
CID 101043563
1-methoxy-4-methyl-N-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide
CID 100707919
4-phenylmethoxybenzoic acid
CID 68896574
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
1-[1-(4-phenylmethoxyphenyl)cyclopropyl]ethanone
CID 59016188

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-tert-butyl-2-carboxy-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of (2S,5R)-1-tert-butyl-2-carboxy-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylate (CID 173004603) is (2S,5R)-1-tert-butyl-2-carboxy-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for (2S,5R)-1-tert-butyl-2-carboxy-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for (2S,5R)-1-tert-butyl-2-carboxy-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylate is CC(C)(C)[N+]1(C(=O)[O-])[C@@H](c2ccc(OCc3ccccc3)cc2)CC[C@@]1(C)C(=O)O.
What is the InChIKey of (2S,5R)-1-tert-butyl-2-carboxy-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylate?
The InChIKey is DFEXCRYCNJZCHL-NNTPGIFBSA-N. The full InChI is InChI=1S/C24H29NO5/c1-23(2,3)25(22(28)29)20(14-15-24(25,4)21(26)27)18-10-12-19(13-11-18)30-16-17-8-6-5-7-9-17/h5-13,20H,14-16H2,1-4H3,(H-,26,27,28,29)/t20-,24+,25?/m1/s1.
What are the key properties of (2S,5R)-1-tert-butyl-2-carboxy-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylate?
(2S,5R)-1-tert-butyl-2-carboxy-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 3.90, 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-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 173004603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).