benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride

C21H25ClN2O3 — CID 13391124

IUPACbenzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
SMILESCl.N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O3.ClH/c22-18(14-16-8-3-1-4-9-16)20(24)23-13-7-12-19(23)21(25)26-15-17-10-5-2-6-11-17;/h1-6,8-11,18-19H,7,12-15,22H2;1H/t18-,19+;/m1./s1
InChIKeyVWVBMRYJHXTMMX-VOMIJIAVSA-N
MW388.89 g/mol
LogP2.71
Rot. Bonds6

About benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride

benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 13391124) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.89 g/mol. Its IUPAC name is benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
PubChem CID13391124
Molecular FormulaC21H25ClN2O3
Molecular Weight388.89 g/mol
Exact Mass388.16
IUPAC Namebenzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
SMILESCl.N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O3.ClH/c22-18(14-16-8-3-1-4-9-16)20(24)23-13-7-12-19(23)21(25)26-15-17-10-5-2-6-11-17;/h1-6,8-11,18-19H,7,12-15,22H2;1H/t18-,19+;/m1./s1
InChIKeyVWVBMRYJHXTMMX-VOMIJIAVSA-N
XLogP2.71
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.89
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride (CID 13391124) is benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride is Cl.N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is VWVBMRYJHXTMMX-VOMIJIAVSA-N. The full InChI is InChI=1S/C21H24N2O3.ClH/c22-18(14-16-8-3-1-4-9-16)20(24)23-13-7-12-19(23)21(25)26-15-17-10-5-2-6-11-17;/h1-6,8-11,18-19H,7,12-15,22H2;1H/t18-,19+;/m1./s1.
What are the key properties of benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride?
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 388.89 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 13391124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).