4-O-benzyl 2-O-methyl (2R,4S)-1-aminopyrrolidine-2,4-dicarboxylate;hydrochloride

C14H19ClN2O4 — CID 56924297

IUPAC4-O-benzyl 2-O-methyl (2R,4S)-1-aminopyrrolidine-2,4-dicarboxylate;hydrochloride
SMILESCOC(=O)[C@H]1C[C@H](C(=O)OCc2ccccc2)CN1N.Cl
InChIInChI=1S/C14H18N2O4.ClH/c1-19-14(18)12-7-11(8-16(12)15)13(17)20-9-10-5-3-2-4-6-10;/h2-6,11-12H,7-9,15H2,1H3;1H/t11-,12+;/m0./s1
InChIKeyPFCOQTJICFPBJX-ZVWHLABXSA-N
MW314.77 g/mol
LogP0.89
Rot. Bonds4

About 4-O-benzyl 2-O-methyl (2R,4S)-1-aminopyrrolidine-2,4-dicarboxylate;hydrochloride

4-O-benzyl 2-O-methyl (2R,4S)-1-aminopyrrolidine-2,4-dicarboxylate;hydrochloride (PubChem CID 56924297) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-O-benzyl 2-O-methyl (2R,4S)-1-aminopyrrolidine-2,4-dicarboxylate;hydrochloride.

Molecular Properties

Compound Name4-O-benzyl 2-O-methyl (2R,4S)-1-aminopyrrolidine-2,4-dicarboxylate;hydrochloride
PubChem CID56924297
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name4-O-benzyl 2-O-methyl (2R,4S)-1-aminopyrrolidine-2,4-dicarboxylate;hydrochloride
SMILESCOC(=O)[C@H]1C[C@H](C(=O)OCc2ccccc2)CN1N.Cl
InChIInChI=1S/C14H18N2O4.ClH/c1-19-14(18)12-7-11(8-16(12)15)13(17)20-9-10-5-3-2-4-6-10;/h2-6,11-12H,7-9,15H2,1H3;1H/t11-,12+;/m0./s1
InChIKeyPFCOQTJICFPBJX-ZVWHLABXSA-N
XLogP0.89
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
benzyl (3R,5S)-1-amino-5-(hydroxymethyl)pyrrolidine-3-carboxylate
CID 56924337
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate
CID 59011020
methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate
CID 129390617
3-O-benzyl 4-O-methyl (4S)-1,3-oxazolidine-3,4-dicarboxylate
CID 14630870
1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
CID 123446649

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 2-O-methyl (2R,4S)-1-aminopyrrolidine-2,4-dicarboxylate;hydrochloride?
The IUPAC name of 4-O-benzyl 2-O-methyl (2R,4S)-1-aminopyrrolidine-2,4-dicarboxylate;hydrochloride (CID 56924297) is 4-O-benzyl 2-O-methyl (2R,4S)-1-aminopyrrolidine-2,4-dicarboxylate;hydrochloride.
What is the SMILES notation for 4-O-benzyl 2-O-methyl (2R,4S)-1-aminopyrrolidine-2,4-dicarboxylate;hydrochloride?
The canonical SMILES for 4-O-benzyl 2-O-methyl (2R,4S)-1-aminopyrrolidine-2,4-dicarboxylate;hydrochloride is COC(=O)[C@H]1C[C@H](C(=O)OCc2ccccc2)CN1N.Cl.
What is the InChIKey of 4-O-benzyl 2-O-methyl (2R,4S)-1-aminopyrrolidine-2,4-dicarboxylate;hydrochloride?
The InChIKey is PFCOQTJICFPBJX-ZVWHLABXSA-N. The full InChI is InChI=1S/C14H18N2O4.ClH/c1-19-14(18)12-7-11(8-16(12)15)13(17)20-9-10-5-3-2-4-6-10;/h2-6,11-12H,7-9,15H2,1H3;1H/t11-,12+;/m0./s1.
What are the key properties of 4-O-benzyl 2-O-methyl (2R,4S)-1-aminopyrrolidine-2,4-dicarboxylate;hydrochloride?
4-O-benzyl 2-O-methyl (2R,4S)-1-aminopyrrolidine-2,4-dicarboxylate;hydrochloride has a molecular weight of 314.77 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 2-O-methyl (2R,4S)-1-aminopyrrolidine-2,4-dicarboxylate;hydrochloride is sourced from PubChem (CID 56924297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).