benzyl (2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

C22H21N3O3S — CID 1103586

IUPACbenzyl (2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H21N3O3S/c26-20(24-21-23-18(15-29-21)17-10-5-2-6-11-17)19-12-7-13-25(19)22(27)28-14-16-8-3-1-4-9-16/h1-6,8-11,15,19H,7,12-14H2,(H,23,24,26)/t19-/m0/s1
InChIKeyVCYWPDBDGYFVMY-IBGZPJMESA-N
MW407.50 g/mol
LogP4.55
Rot. Bonds5

About benzyl (2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 1103586) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is benzyl (2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID1103586
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Namebenzyl (2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H21N3O3S/c26-20(24-21-23-18(15-29-21)17-10-5-2-6-11-17)19-12-7-13-25(19)22(27)28-14-16-8-3-1-4-9-16/h1-6,8-11,15,19H,7,12-14H2,(H,23,24,26)/t19-/m0/s1
InChIKeyVCYWPDBDGYFVMY-IBGZPJMESA-N
XLogP4.55
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 1103586) is benzyl (2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is VCYWPDBDGYFVMY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N3O3S/c26-20(24-21-23-18(15-29-21)17-10-5-2-6-11-17)19-12-7-13-25(19)22(27)28-14-16-8-3-1-4-9-16/h1-6,8-11,15,19H,7,12-14H2,(H,23,24,26)/t19-/m0/s1.
What are the key properties of benzyl (2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 407.50 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 1103586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).