tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate

C15H22N2O3S — CID 97172674

IUPACtert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)c1cccs1
InChIInChI=1S/C15H22N2O3S/c1-15(2,3)20-14(19)17-8-4-6-11(17)10-16-13(18)12-7-5-9-21-12/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyVHJHKNPNKPGMOY-NSHDSACASA-N
MW310.42 g/mol
LogP2.88
Rot. Bonds3

About tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 97172674) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID97172674
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nametert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)c1cccs1
InChIInChI=1S/C15H22N2O3S/c1-15(2,3)20-14(19)17-8-4-6-11(17)10-16-13(18)12-7-5-9-21-12/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyVHJHKNPNKPGMOY-NSHDSACASA-N
XLogP2.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate
CID 97172673
tert-butyl (2R)-2-[[(2-oxo-2-thiophen-2-ylethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97172768
tert-butyl 4-[(thiophene-2-carbonylamino)methyl]piperidine-1-carboxylate
CID 2810469
tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate
CID 102567607
tert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate
CID 103782677
tert-butyl (2S)-2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]piperidine-1-carboxylate
CID 97175703
tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 123815493
tert-butyl 2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carboxylate
CID 115755561
tert-butyl 2-[[(2-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 86848385
tert-butyl 2-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66563910
tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 59215816
tert-butyl 2-[[(3-sulfamoylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 123621538

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate (CID 97172674) is tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)c1cccs1.
What is the InChIKey of tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is VHJHKNPNKPGMOY-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-15(2,3)20-14(19)17-8-4-6-11(17)10-16-13(18)12-7-5-9-21-12/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,16,18)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97172674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).