tert-butyl N-[[(3S,5S)-1-(3-ethylthiophene-2-carbonyl)-5-methylpyrrolidin-3-yl]methyl]carbamate

C18H28N2O3S — CID 97059473

IUPACtert-butyl N-[[(3S,5S)-1-(3-ethylthiophene-2-carbonyl)-5-methylpyrrolidin-3-yl]methyl]carbamate
SMILESCCc1ccsc1C(=O)N1C[C@H](CNC(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C18H28N2O3S/c1-6-14-7-8-24-15(14)16(21)20-11-13(9-12(20)2)10-19-17(22)23-18(3,4)5/h7-8,12-13H,6,9-11H2,1-5H3,(H,19,22)/t12-,13-/m0/s1
InChIKeyJYERSFCPIWOFEH-STQMWFEESA-N
MW352.50 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl N-[[(3S,5S)-1-(3-ethylthiophene-2-carbonyl)-5-methylpyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S,5S)-1-(3-ethylthiophene-2-carbonyl)-5-methylpyrrolidin-3-yl]methyl]carbamate (PubChem CID 97059473) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is tert-butyl N-[[(3S,5S)-1-(3-ethylthiophene-2-carbonyl)-5-methylpyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S,5S)-1-(3-ethylthiophene-2-carbonyl)-5-methylpyrrolidin-3-yl]methyl]carbamate
PubChem CID97059473
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Nametert-butyl N-[[(3S,5S)-1-(3-ethylthiophene-2-carbonyl)-5-methylpyrrolidin-3-yl]methyl]carbamate
SMILESCCc1ccsc1C(=O)N1C[C@H](CNC(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C18H28N2O3S/c1-6-14-7-8-24-15(14)16(21)20-11-13(9-12(20)2)10-19-17(22)23-18(3,4)5/h7-8,12-13H,6,9-11H2,1-5H3,(H,19,22)/t12-,13-/m0/s1
InChIKeyJYERSFCPIWOFEH-STQMWFEESA-N
XLogP3.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[(3S,5S)-1-(3-ethylthiophene-2-carbonyl)-5-methylpyrrolidin-3-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[(3S,5R)-1-[4-(carbamoylamino)benzoyl]-5-methylpyrrolidin-3-yl]methyl]carbamate
CID 97091341
tert-butyl N-[[5-methyl-1-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]carbamate
CID 71910980
2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid
CID 68629420
(3-ethylthiophen-2-yl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81219797
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(3-ethylthiophen-2-yl)methanone
CID 81212290
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[1-(2-oxo-2-thiophen-2-ylethyl)pyrrolidin-3-yl]methyl]carbamate
CID 71632467
1-(3-ethylthiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79364426
(3-ethylthiophen-2-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263358
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-ethylthiophen-2-yl)methanone;hydrochloride
CID 119625339
tert-butyl N-[[(2S)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pyrrolidin-2-yl]methyl]carbamate
CID 129460547

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S,5S)-1-(3-ethylthiophene-2-carbonyl)-5-methylpyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S,5S)-1-(3-ethylthiophene-2-carbonyl)-5-methylpyrrolidin-3-yl]methyl]carbamate (CID 97059473) is tert-butyl N-[[(3S,5S)-1-(3-ethylthiophene-2-carbonyl)-5-methylpyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S,5S)-1-(3-ethylthiophene-2-carbonyl)-5-methylpyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S,5S)-1-(3-ethylthiophene-2-carbonyl)-5-methylpyrrolidin-3-yl]methyl]carbamate is CCc1ccsc1C(=O)N1C[C@H](CNC(=O)OC(C)(C)C)C[C@@H]1C.
What is the InChIKey of tert-butyl N-[[(3S,5S)-1-(3-ethylthiophene-2-carbonyl)-5-methylpyrrolidin-3-yl]methyl]carbamate?
The InChIKey is JYERSFCPIWOFEH-STQMWFEESA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-6-14-7-8-24-15(14)16(21)20-11-13(9-12(20)2)10-19-17(22)23-18(3,4)5/h7-8,12-13H,6,9-11H2,1-5H3,(H,19,22)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[[(3S,5S)-1-(3-ethylthiophene-2-carbonyl)-5-methylpyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S,5S)-1-(3-ethylthiophene-2-carbonyl)-5-methylpyrrolidin-3-yl]methyl]carbamate has a molecular weight of 352.50 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S,5S)-1-(3-ethylthiophene-2-carbonyl)-5-methylpyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 97059473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).