3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

C15H19NO4 — CID 63146599

IUPAC3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H19NO4/c1-2-15(13(17)18)8-9-16(11-15)14(19)20-10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,17,18)
InChIKeyKAKUGYWQNIYIFG-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.51
Rot. Bonds4

About 3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 63146599) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID63146599
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H19NO4/c1-2-15(13(17)18)8-9-16(11-15)14(19)20-10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,17,18)
InChIKeyKAKUGYWQNIYIFG-UHFFFAOYSA-N
XLogP2.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 19691484
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759
benzyl 3-ethyl-3-hydroxypyrrolidine-1-carboxylate
CID 134177582
1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate
CID 97103844
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
benzyl 3-amino-3-ethylpiperidine-1-carboxylate
CID 165464075
3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 68530600
3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 166000661
3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 135241816
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423
benzyl 4-ethenyl-4-ethylpiperidine-1-carboxylate
CID 177321267

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (CID 63146599) is 3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is KAKUGYWQNIYIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-15(13(17)18)8-9-16(11-15)14(19)20-10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,17,18).
What are the key properties of 3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).