tert-butyl (2R)-2-[2-(3-thiophen-3-ylpropanoylamino)ethyl]pyrrolidine-1-carboxylate

C18H28N2O3S — CID 91650328

IUPACtert-butyl (2R)-2-[2-(3-thiophen-3-ylpropanoylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CCNC(=O)CCc1ccsc1
InChIInChI=1S/C18H28N2O3S/c1-18(2,3)23-17(22)20-11-4-5-15(20)8-10-19-16(21)7-6-14-9-12-24-13-14/h9,12-13,15H,4-8,10-11H2,1-3H3,(H,19,21)/t15-/m1/s1
InChIKeyZEPYJWVASLCWER-OAHLLOKOSA-N
MW352.50 g/mol
LogP3.59
Rot. Bonds6

About tert-butyl (2R)-2-[2-(3-thiophen-3-ylpropanoylamino)ethyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[2-(3-thiophen-3-ylpropanoylamino)ethyl]pyrrolidine-1-carboxylate (PubChem CID 91650328) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-(3-thiophen-3-ylpropanoylamino)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[2-(3-thiophen-3-ylpropanoylamino)ethyl]pyrrolidine-1-carboxylate
PubChem CID91650328
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Nametert-butyl (2R)-2-[2-(3-thiophen-3-ylpropanoylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CCNC(=O)CCc1ccsc1
InChIInChI=1S/C18H28N2O3S/c1-18(2,3)23-17(22)20-11-4-5-15(20)8-10-19-16(21)7-6-14-9-12-24-13-14/h9,12-13,15H,4-8,10-11H2,1-3H3,(H,19,21)/t15-/m1/s1
InChIKeyZEPYJWVASLCWER-OAHLLOKOSA-N
XLogP3.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(thiophen-3-yl)ethyl]carbamate
CID 11544076
(5Z,8Z,11Z,14Z)-N-(1-thiophen-3-ylpropan-2-yl)icosa-5,8,11,14-tetraenamide
CID 11102012
(R)-3-Amino-1-thiazolidin-3-yl-4-thiophen-3-yl-butan-1-one
CID 44393728
1-[1-(3-Thiophen-3-ylpropanoyl)piperidin-4-yl]imidazolidin-2-one
CID 53512558
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-thiophen-3-ylpropanamide
CID 53529404
N-cyclopentyl-3-thiophen-3-ylpropanamide
CID 39952085
N-ethyl-2-(3-thiophen-3-ylpropanoylamino)propanamide
CID 45844848
Methyl 3-(3-thiophen-3-ylpropanoylamino)pyrrolidine-1-carboxylate
CID 72125076
N-[3-methyl-1-(2-methyl-4-thiophen-3-ylpyrrolidin-1-yl)-1-oxobutan-2-yl]acetamide
CID 72127594
(3R*,4S*)-N,N-dimethyl-4-propyl-1-[3-(3-thienyl)propanoyl]-3-pyrrolidinamine
CID 72874500
1-[3-(1-Aminoethyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 91645392
N-(1-aminopropan-2-yl)-N-methyl-3-thiophen-3-ylpropanamide
CID 91659673

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[2-(3-thiophen-3-ylpropanoylamino)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[2-(3-thiophen-3-ylpropanoylamino)ethyl]pyrrolidine-1-carboxylate (CID 91650328) is tert-butyl (2R)-2-[2-(3-thiophen-3-ylpropanoylamino)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[2-(3-thiophen-3-ylpropanoylamino)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[2-(3-thiophen-3-ylpropanoylamino)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1CCNC(=O)CCc1ccsc1.
What is the InChIKey of tert-butyl (2R)-2-[2-(3-thiophen-3-ylpropanoylamino)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is ZEPYJWVASLCWER-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-18(2,3)23-17(22)20-11-4-5-15(20)8-10-19-16(21)7-6-14-9-12-24-13-14/h9,12-13,15H,4-8,10-11H2,1-3H3,(H,19,21)/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[2-(3-thiophen-3-ylpropanoylamino)ethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[2-(3-thiophen-3-ylpropanoylamino)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 352.50 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[2-(3-thiophen-3-ylpropanoylamino)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91650328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).