methyl (2S,5S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-phenylpyrrolidine-2-carboxylate;hydrochloride

C16H20ClN3O2S — CID 120904905

IUPACmethyl (2S,5S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-phenylpyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CC[C@@H](c2ccccc2)N1Cc1cnc(N)s1.Cl
InChIInChI=1S/C16H19N3O2S.ClH/c1-21-15(20)14-8-7-13(11-5-3-2-4-6-11)19(14)10-12-9-18-16(17)22-12;/h2-6,9,13-14H,7-8,10H2,1H3,(H2,17,18);1H/t13-,14-;/m0./s1
InChIKeyLWIUIPUDEQRFMK-IODNYQNNSA-N
MW353.88 g/mol
LogP3.03
Rot. Bonds4

About methyl (2S,5S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-phenylpyrrolidine-2-carboxylate;hydrochloride

methyl (2S,5S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-phenylpyrrolidine-2-carboxylate;hydrochloride (PubChem CID 120904905) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is methyl (2S,5S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-phenylpyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,5S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-phenylpyrrolidine-2-carboxylate;hydrochloride
PubChem CID120904905
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Namemethyl (2S,5S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-phenylpyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CC[C@@H](c2ccccc2)N1Cc1cnc(N)s1.Cl
InChIInChI=1S/C16H19N3O2S.ClH/c1-21-15(20)14-8-7-13(11-5-3-2-4-6-11)19(14)10-12-9-18-16(17)22-12;/h2-6,9,13-14H,7-8,10H2,1H3,(H2,17,18);1H/t13-,14-;/m0./s1
InChIKeyLWIUIPUDEQRFMK-IODNYQNNSA-N
XLogP3.03
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpyrrolidine-3-carboxylate;hydrochloride
CID 120905407
methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 120901350
1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-(1-phenylethyl)piperidine-4-carboxamide
CID 175454276
methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate
CID 99859379
1-[(2-amino-1,3-thiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride
CID 120898937
methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate
CID 57408622
5-[(3-phenylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
CID 79772023
1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-methyl-N-phenylpyrrolidine-3-carboxamide;hydrochloride
CID 120905673
methyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclooctane-1-carboxylate
CID 120904774
N-[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-2-methylbenzamide;hydrochloride
CID 120898400
methyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate
CID 166418821
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-phenylpyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,5S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-phenylpyrrolidine-2-carboxylate;hydrochloride (CID 120904905) is methyl (2S,5S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-phenylpyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,5S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-phenylpyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,5S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-phenylpyrrolidine-2-carboxylate;hydrochloride is COC(=O)[C@@H]1CC[C@@H](c2ccccc2)N1Cc1cnc(N)s1.Cl.
What is the InChIKey of methyl (2S,5S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-phenylpyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is LWIUIPUDEQRFMK-IODNYQNNSA-N. The full InChI is InChI=1S/C16H19N3O2S.ClH/c1-21-15(20)14-8-7-13(11-5-3-2-4-6-11)19(14)10-12-9-18-16(17)22-12;/h2-6,9,13-14H,7-8,10H2,1H3,(H2,17,18);1H/t13-,14-;/m0./s1.
What are the key properties of methyl (2S,5S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-phenylpyrrolidine-2-carboxylate;hydrochloride?
methyl (2S,5S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-phenylpyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 353.88 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-phenylpyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 120904905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).