(5R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylic acid

C24H30NO5+ — CID 90693515

IUPAC(5R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC1CC[C@H](c2ccc(OCc3ccccc3)cc2)[N+]1(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO5/c1-17-10-15-21(25(17,22(26)27)23(28)30-24(2,3)4)19-11-13-20(14-12-19)29-16-18-8-6-5-7-9-18/h5-9,11-14,17,21H,10,15-16H2,1-4H3/p+1/t17?,21-,25?/m1/s1
InChIKeyBNICHTFIFADFNR-VHCIKCAMSA-O
MW412.51 g/mol
LogP5.92
Rot. Bonds4

About (5R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylic acid

(5R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 90693515) has the molecular formula C24H30NO5+ and a molecular weight of 412.51 g/mol. Its IUPAC name is (5R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(5R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID90693515
Molecular FormulaC24H30NO5+
Molecular Weight412.51 g/mol
Exact Mass412.21
IUPAC Name(5R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC1CC[C@H](c2ccc(OCc3ccccc3)cc2)[N+]1(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO5/c1-17-10-15-21(25(17,22(26)27)23(28)30-24(2,3)4)19-11-13-20(14-12-19)29-16-18-8-6-5-7-9-18/h5-9,11-14,17,21H,10,15-16H2,1-4H3/p+1/t17?,21-,25?/m1/s1
InChIKeyBNICHTFIFADFNR-VHCIKCAMSA-O
XLogP5.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.92
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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Frequently Asked Questions

What is the IUPAC name of (5R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (5R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylic acid (CID 90693515) is (5R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (5R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (5R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylic acid is CC1CC[C@H](c2ccc(OCc3ccccc3)cc2)[N+]1(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (5R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is BNICHTFIFADFNR-VHCIKCAMSA-O. The full InChI is InChI=1S/C24H29NO5/c1-17-10-15-21(25(17,22(26)27)23(28)30-24(2,3)4)19-11-13-20(14-12-19)29-16-18-8-6-5-7-9-18/h5-9,11-14,17,21H,10,15-16H2,1-4H3/p+1/t17?,21-,25?/m1/s1.
What are the key properties of (5R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylic acid?
(5R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 412.51 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 90693515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).