tert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate

C17H28N2O2S — CID 103782677

IUPACtert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate
SMILESCCC(NCC1CCCN1C(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C17H28N2O2S/c1-5-14(15-9-7-11-22-15)18-12-13-8-6-10-19(13)16(20)21-17(2,3)4/h7,9,11,13-14,18H,5-6,8,10,12H2,1-4H3
InChIKeyRKVNULWUPLMDKO-UHFFFAOYSA-N
MW324.49 g/mol
LogP4.19
Rot. Bonds5

About tert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 103782677) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is tert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID103782677
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Nametert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate
SMILESCCC(NCC1CCCN1C(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C17H28N2O2S/c1-5-14(15-9-7-11-22-15)18-12-13-8-6-10-19(13)16(20)21-17(2,3)4/h7,9,11,13-14,18H,5-6,8,10,12H2,1-4H3
InChIKeyRKVNULWUPLMDKO-UHFFFAOYSA-N
XLogP4.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]piperidine-1-carboxylate
CID 97175703
tert-butyl 4-[(1-thiophen-2-ylpropylamino)methyl]piperidine-1-carboxylate
CID 103730198
tert-butyl 2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carboxylate
CID 115755561
tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate
CID 97172674
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 2-[(3-ethylpentan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 106638482
tert-butyl (2S)-2-[(2R)-1-[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 52500324
tert-butyl 3-(1-thiophen-2-ylpropylamino)azepane-1-carboxylate
CID 107249327
tert-butyl 2-[[1-(5-bromofuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 107093651
tert-butyl 3-(1-thiophen-2-ylpropylamino)azetidine-1-carboxylate
CID 63303145
tert-butyl (2R)-2-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 86329026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate (CID 103782677) is tert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate is CCC(NCC1CCCN1C(=O)OC(C)(C)C)c1cccs1.
What is the InChIKey of tert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is RKVNULWUPLMDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-5-14(15-9-7-11-22-15)18-12-13-8-6-10-19(13)16(20)21-17(2,3)4/h7,9,11,13-14,18H,5-6,8,10,12H2,1-4H3.
What are the key properties of tert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 324.49 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103782677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).