tert-butyl (2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-1-carboxylate

C14H20ClNO2S — CID 58580931

IUPACtert-butyl (2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cc1ccc(Cl)s1
InChIInChI=1S/C14H20ClNO2S/c1-14(2,3)18-13(17)16-8-4-5-10(16)9-11-6-7-12(15)19-11/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
InChIKeyFSAHCGJNGAONIC-JTQLQIEISA-N
MW301.84 g/mol
LogP4.34
Rot. Bonds2

About tert-butyl (2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 58580931) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID58580931
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Nametert-butyl (2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cc1ccc(Cl)s1
InChIInChI=1S/C14H20ClNO2S/c1-14(2,3)18-13(17)16-8-4-5-10(16)9-11-6-7-12(15)19-11/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
InChIKeyFSAHCGJNGAONIC-JTQLQIEISA-N
XLogP4.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-1-carboxylate (CID 58580931) is tert-butyl (2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1Cc1ccc(Cl)s1.
What is the InChIKey of tert-butyl (2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is FSAHCGJNGAONIC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-14(2,3)18-13(17)16-8-4-5-10(16)9-11-6-7-12(15)19-11/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 301.84 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58580931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).