butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate

C15H21ClN2O4S — CID 140549092

IUPACbutyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(NC(=O)c2ccc(Cl)s2)C(OC)C1
InChIInChI=1S/C15H21ClN2O4S/c1-3-4-7-22-15(20)18-8-10(11(9-18)21-2)17-14(19)12-5-6-13(16)23-12/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,19)
InChIKeyXHDRCKGIVFKVCW-UHFFFAOYSA-N
MW360.86 g/mol
LogP2.77
Rot. Bonds6

About butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate

butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 140549092) has the molecular formula C15H21ClN2O4S and a molecular weight of 360.86 g/mol. Its IUPAC name is butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate
PubChem CID140549092
Molecular FormulaC15H21ClN2O4S
Molecular Weight360.86 g/mol
Exact Mass360.09
IUPAC Namebutyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(NC(=O)c2ccc(Cl)s2)C(OC)C1
InChIInChI=1S/C15H21ClN2O4S/c1-3-4-7-22-15(20)18-8-10(11(9-18)21-2)17-14(19)12-5-6-13(16)23-12/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,19)
InChIKeyXHDRCKGIVFKVCW-UHFFFAOYSA-N
XLogP2.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.86
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate (CID 140549092) is butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate is CCCCOC(=O)N1CC(NC(=O)c2ccc(Cl)s2)C(OC)C1.
What is the InChIKey of butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is XHDRCKGIVFKVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4S/c1-3-4-7-22-15(20)18-8-10(11(9-18)21-2)17-14(19)12-5-6-13(16)23-12/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,19).
What are the key properties of butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate?
butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 360.86 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 140549092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).