benzyl (2S)-2-[(2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C22H24N2O4S — CID 10319489

IUPACbenzyl (2S)-2-[(2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESO=C(c1cccs1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H24N2O4S/c25-20(19-11-6-14-29-19)17-9-4-12-23(17)21(26)18-10-5-13-24(18)22(27)28-15-16-7-2-1-3-8-16/h1-3,6-8,11,14,17-18H,4-5,9-10,12-13,15H2/t17-,18-/m0/s1
InChIKeyZXARNOMYATZGQP-ROUUACIJSA-N
MW412.51 g/mol
LogP3.72
Rot. Bonds5

About benzyl (2S)-2-[(2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 10319489) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is benzyl (2S)-2-[(2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID10319489
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Namebenzyl (2S)-2-[(2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESO=C(c1cccs1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H24N2O4S/c25-20(19-11-6-14-29-19)17-9-4-12-23(17)21(26)18-10-5-13-24(18)22(27)28-15-16-7-2-1-3-8-16/h1-3,6-8,11,14,17-18H,4-5,9-10,12-13,15H2/t17-,18-/m0/s1
InChIKeyZXARNOMYATZGQP-ROUUACIJSA-N
XLogP3.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 10319489) is benzyl (2S)-2-[(2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is O=C(c1cccs1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is ZXARNOMYATZGQP-ROUUACIJSA-N. The full InChI is InChI=1S/C22H24N2O4S/c25-20(19-11-6-14-29-19)17-9-4-12-23(17)21(26)18-10-5-13-24(18)22(27)28-15-16-7-2-1-3-8-16/h1-3,6-8,11,14,17-18H,4-5,9-10,12-13,15H2/t17-,18-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10319489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).