benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride

C13H19ClN2O3 — CID 45072633

IUPACbenzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
SMILESCl.N[C@@H]1C[C@@H](CO)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H18N2O3.ClH/c14-11-6-12(8-16)15(7-11)13(17)18-9-10-4-2-1-3-5-10;/h1-5,11-12,16H,6-9,14H2;1H/t11-,12+;/m1./s1
InChIKeyLCLNJVMWXFRKOG-LYCTWNKOSA-N
MW286.76 g/mol
LogP1.14
Rot. Bonds3

About benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride

benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride (PubChem CID 45072633) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
PubChem CID45072633
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Namebenzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
SMILESCl.N[C@@H]1C[C@@H](CO)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H18N2O3.ClH/c14-11-6-12(8-16)15(7-11)13(17)18-9-10-4-2-1-3-5-10;/h1-5,11-12,16H,6-9,14H2;1H/t11-,12+;/m1./s1
InChIKeyLCLNJVMWXFRKOG-LYCTWNKOSA-N
XLogP1.14
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S,4R,5S)-5-amino-4-hydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 10516863
benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 58778890
benzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66592753
benzyl 3-amino-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate
CID 54001762
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
1-O-benzyl 3-O-methyl (3R,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 71225946
(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146013325
benzyl (2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 58908385
benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072579
benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 73323760
benzyl (3R,5R)-3-amino-5-methylpiperidine-1-carboxylate;hydrochloride
CID 67386202
benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride?
The IUPAC name of benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride (CID 45072633) is benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride.
What is the SMILES notation for benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride?
The canonical SMILES for benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride is Cl.N[C@@H]1C[C@@H](CO)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride?
The InChIKey is LCLNJVMWXFRKOG-LYCTWNKOSA-N. The full InChI is InChI=1S/C13H18N2O3.ClH/c14-11-6-12(8-16)15(7-11)13(17)18-9-10-4-2-1-3-5-10;/h1-5,11-12,16H,6-9,14H2;1H/t11-,12+;/m1./s1.
What are the key properties of benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride?
benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride has a molecular weight of 286.76 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 45072633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).