methyl (2R)-2-(phenylmethoxymethyl)pyrrolidin-1-ium-2-carboxylate

C14H20NO3+ — CID 134831583

IUPACmethyl (2R)-2-(phenylmethoxymethyl)pyrrolidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)CCC[NH2+]1
InChIInChI=1S/C14H19NO3/c1-17-13(16)14(8-5-9-15-14)11-18-10-12-6-3-2-4-7-12/h2-4,6-7,15H,5,8-11H2,1H3/p+1/t14-/m1/s1
InChIKeyOYPRHTWWHPVHJY-CQSZACIVSA-O
MW250.32 g/mol
LogP0.47
Rot. Bonds5

About methyl (2R)-2-(phenylmethoxymethyl)pyrrolidin-1-ium-2-carboxylate

methyl (2R)-2-(phenylmethoxymethyl)pyrrolidin-1-ium-2-carboxylate (PubChem CID 134831583) has the molecular formula C14H20NO3+ and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl (2R)-2-(phenylmethoxymethyl)pyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-(phenylmethoxymethyl)pyrrolidin-1-ium-2-carboxylate
PubChem CID134831583
Molecular FormulaC14H20NO3+
Molecular Weight250.32 g/mol
Exact Mass250.14
IUPAC Namemethyl (2R)-2-(phenylmethoxymethyl)pyrrolidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)CCC[NH2+]1
InChIInChI=1S/C14H19NO3/c1-17-13(16)14(8-5-9-15-14)11-18-10-12-6-3-2-4-7-12/h2-4,6-7,15H,5,8-11H2,1H3/p+1/t14-/m1/s1
InChIKeyOYPRHTWWHPVHJY-CQSZACIVSA-O
XLogP0.47
TPSA52.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl L-prolinate hydrochloride
CID 3084256
Methyl 2-{[1-(2-{[(benzyloxy)carbonyl]amino}acetyl)pyrrolidin-2-YL]formamido}propanoate
CID 19867937
Benzyl 5-oxopyrrolidine-2-carboxylate
CID 108474
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
Benzyl 6-methylpiperidine-2-carboxylate
CID 2834681
Cbz-Ala-Gly-Pro-OMe
CID 155545723
Proline benzyl ester
CID 99767
Benzyl 5-oxoprolinate
CID 2381219
benzyl (2R)-pyrrolidine-2-carboxylate hydrochloride
CID 22827650
Benzyl 1-(tert-butoxycarbonyl)prolylalaninate
CID 333844
2-(1-Phenylmethoxyhexadecan-2-ylamino)acetic acid
CID 44322463
Benzyl L-prolinate
CID 736155

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(phenylmethoxymethyl)pyrrolidin-1-ium-2-carboxylate?
The IUPAC name of methyl (2R)-2-(phenylmethoxymethyl)pyrrolidin-1-ium-2-carboxylate (CID 134831583) is methyl (2R)-2-(phenylmethoxymethyl)pyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for methyl (2R)-2-(phenylmethoxymethyl)pyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for methyl (2R)-2-(phenylmethoxymethyl)pyrrolidin-1-ium-2-carboxylate is COC(=O)[C@]1(COCc2ccccc2)CCC[NH2+]1.
What is the InChIKey of methyl (2R)-2-(phenylmethoxymethyl)pyrrolidin-1-ium-2-carboxylate?
The InChIKey is OYPRHTWWHPVHJY-CQSZACIVSA-O. The full InChI is InChI=1S/C14H19NO3/c1-17-13(16)14(8-5-9-15-14)11-18-10-12-6-3-2-4-7-12/h2-4,6-7,15H,5,8-11H2,1H3/p+1/t14-/m1/s1.
What are the key properties of methyl (2R)-2-(phenylmethoxymethyl)pyrrolidin-1-ium-2-carboxylate?
methyl (2R)-2-(phenylmethoxymethyl)pyrrolidin-1-ium-2-carboxylate has a molecular weight of 250.32 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(phenylmethoxymethyl)pyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 134831583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).