tert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate

C15H21NO3S — CID 81003519

IUPACtert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)Cc1ccsc1
InChIInChI=1S/C15H21NO3S/c1-15(2,3)19-14(18)12-5-4-7-16(12)13(17)9-11-6-8-20-10-11/h6,8,10,12H,4-5,7,9H2,1-3H3/t12-/m0/s1
InChIKeyVWSQSCKVRRFHQP-LBPRGKRZSA-N
MW295.40 g/mol
LogP2.62
Rot. Bonds3

About tert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate (PubChem CID 81003519) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is tert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate
PubChem CID81003519
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Nametert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)Cc1ccsc1
InChIInChI=1S/C15H21NO3S/c1-15(2,3)19-14(18)12-5-4-7-16(12)13(17)9-11-6-8-20-10-11/h6,8,10,12H,4-5,7,9H2,1-3H3/t12-/m0/s1
InChIKeyVWSQSCKVRRFHQP-LBPRGKRZSA-N
XLogP2.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]methyl]carbamate
CID 71632364
1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbaldehyde
CID 86196085
tert-butyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 76532364
tert-butyl (2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 57383535
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 63394541
tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate
CID 97176946
tert-butyl 2-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647669
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 102738389
tert-butyl N-methyl-N-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]carbamate
CID 71647148
tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 81003896
tert-butyl N-[4-[2-oxo-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]phenyl]carbamate
CID 51949196
tert-butyl (2R)-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535890

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate (CID 81003519) is tert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)Cc1ccsc1.
What is the InChIKey of tert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate?
The InChIKey is VWSQSCKVRRFHQP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-15(2,3)19-14(18)12-5-4-7-16(12)13(17)9-11-6-8-20-10-11/h6,8,10,12H,4-5,7,9H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate has a molecular weight of 295.40 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 81003519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).