benzyl (3R,5S)-1-amino-5-(hydroxymethyl)pyrrolidine-3-carboxylate

C13H18N2O3 — CID 56924337

IUPACbenzyl (3R,5S)-1-amino-5-(hydroxymethyl)pyrrolidine-3-carboxylate
SMILESNN1C[C@H](C(=O)OCc2ccccc2)C[C@H]1CO
InChIInChI=1S/C13H18N2O3/c14-15-7-11(6-12(15)8-16)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,16H,6-9,14H2/t11-,12+/m1/s1
InChIKeyCLQWNMJGRPSXDT-NEPJUHHUSA-N
MW250.30 g/mol
LogP0.29
Rot. Bonds4

About benzyl (3R,5S)-1-amino-5-(hydroxymethyl)pyrrolidine-3-carboxylate

benzyl (3R,5S)-1-amino-5-(hydroxymethyl)pyrrolidine-3-carboxylate (PubChem CID 56924337) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is benzyl (3R,5S)-1-amino-5-(hydroxymethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,5S)-1-amino-5-(hydroxymethyl)pyrrolidine-3-carboxylate
PubChem CID56924337
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namebenzyl (3R,5S)-1-amino-5-(hydroxymethyl)pyrrolidine-3-carboxylate
SMILESNN1C[C@H](C(=O)OCc2ccccc2)C[C@H]1CO
InChIInChI=1S/C13H18N2O3/c14-15-7-11(6-12(15)8-16)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,16H,6-9,14H2/t11-,12+/m1/s1
InChIKeyCLQWNMJGRPSXDT-NEPJUHHUSA-N
XLogP0.29
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 2-O-methyl (2R,4S)-1-aminopyrrolidine-2,4-dicarboxylate;hydrochloride
CID 56924297
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
CID 45072633
benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate
CID 59011020
benzyl (3S)-1-acetylpyrrolidine-3-carboxylate
CID 157025963
benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate
CID 90205162
2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid
CID 170907534
3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 20723877
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399
benzyl piperidine-4-carboxylate;ethanol
CID 158740080
benzyl 2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5-carboxylate
CID 118883102

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,5S)-1-amino-5-(hydroxymethyl)pyrrolidine-3-carboxylate?
The IUPAC name of benzyl (3R,5S)-1-amino-5-(hydroxymethyl)pyrrolidine-3-carboxylate (CID 56924337) is benzyl (3R,5S)-1-amino-5-(hydroxymethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl (3R,5S)-1-amino-5-(hydroxymethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for benzyl (3R,5S)-1-amino-5-(hydroxymethyl)pyrrolidine-3-carboxylate is NN1C[C@H](C(=O)OCc2ccccc2)C[C@H]1CO.
What is the InChIKey of benzyl (3R,5S)-1-amino-5-(hydroxymethyl)pyrrolidine-3-carboxylate?
The InChIKey is CLQWNMJGRPSXDT-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-15-7-11(6-12(15)8-16)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,16H,6-9,14H2/t11-,12+/m1/s1.
What are the key properties of benzyl (3R,5S)-1-amino-5-(hydroxymethyl)pyrrolidine-3-carboxylate?
benzyl (3R,5S)-1-amino-5-(hydroxymethyl)pyrrolidine-3-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,5S)-1-amino-5-(hydroxymethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 56924337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).