butyl (2S,4R)-2-(azidomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate

C15H20ClN5O3S — CID 91175422

IUPACbutyl (2S,4R)-2-(azidomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1CN=[N+]=[N-]
InChIInChI=1S/C15H20ClN5O3S/c1-2-3-6-24-15(23)21-9-10(7-11(21)8-18-20-17)19-14(22)12-4-5-13(16)25-12/h4-5,10-11H,2-3,6-9H2,1H3,(H,19,22)/t10-,11+/m1/s1
InChIKeyGNNNEGNCPLUOIY-MNOVXSKESA-N
MW385.88 g/mol
LogP3.82
Rot. Bonds7

About butyl (2S,4R)-2-(azidomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate

butyl (2S,4R)-2-(azidomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate (PubChem CID 91175422) has the molecular formula C15H20ClN5O3S and a molecular weight of 385.88 g/mol. Its IUPAC name is butyl (2S,4R)-2-(azidomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-2-(azidomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate
PubChem CID91175422
Molecular FormulaC15H20ClN5O3S
Molecular Weight385.88 g/mol
Exact Mass385.10
IUPAC Namebutyl (2S,4R)-2-(azidomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1CN=[N+]=[N-]
InChIInChI=1S/C15H20ClN5O3S/c1-2-3-6-24-15(23)21-9-10(7-11(21)8-18-20-17)19-14(22)12-4-5-13(16)25-12/h4-5,10-11H,2-3,6-9H2,1H3,(H,19,22)/t10-,11+/m1/s1
InChIKeyGNNNEGNCPLUOIY-MNOVXSKESA-N
XLogP3.82
TPSA107.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (2S,4R)-2-(azidomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of butyl (2S,4R)-2-(azidomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate (CID 91175422) is butyl (2S,4R)-2-(azidomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (2S,4R)-2-(azidomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for butyl (2S,4R)-2-(azidomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate is CCCCOC(=O)N1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1CN=[N+]=[N-].
What is the InChIKey of butyl (2S,4R)-2-(azidomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is GNNNEGNCPLUOIY-MNOVXSKESA-N. The full InChI is InChI=1S/C15H20ClN5O3S/c1-2-3-6-24-15(23)21-9-10(7-11(21)8-18-20-17)19-14(22)12-4-5-13(16)25-12/h4-5,10-11H,2-3,6-9H2,1H3,(H,19,22)/t10-,11+/m1/s1.
What are the key properties of butyl (2S,4R)-2-(azidomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate?
butyl (2S,4R)-2-(azidomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 385.88 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-2-(azidomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91175422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).