tert-butyl N-ethyl-N-[1-[4-(thiaziridin-2-yl)phenyl]pyrrolidin-3-yl]carbamate

C18H27N3O2S — CID 143125201

IUPACtert-butyl N-ethyl-N-[1-[4-(thiaziridin-2-yl)phenyl]pyrrolidin-3-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)C1CCN(c2ccc(N3CS3)cc2)C1
InChIInChI=1S/C18H27N3O2S/c1-5-20(17(22)23-18(2,3)4)16-10-11-19(12-16)14-6-8-15(9-7-14)21-13-24-21/h6-9,16H,5,10-13H2,1-4H3
InChIKeyXIQJTASRYSVPMS-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl N-ethyl-N-[1-[4-(thiaziridin-2-yl)phenyl]pyrrolidin-3-yl]carbamate

tert-butyl N-ethyl-N-[1-[4-(thiaziridin-2-yl)phenyl]pyrrolidin-3-yl]carbamate (PubChem CID 143125201) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[1-[4-(thiaziridin-2-yl)phenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[1-[4-(thiaziridin-2-yl)phenyl]pyrrolidin-3-yl]carbamate
PubChem CID143125201
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Nametert-butyl N-ethyl-N-[1-[4-(thiaziridin-2-yl)phenyl]pyrrolidin-3-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)C1CCN(c2ccc(N3CS3)cc2)C1
InChIInChI=1S/C18H27N3O2S/c1-5-20(17(22)23-18(2,3)4)16-10-11-19(12-16)14-6-8-15(9-7-14)21-13-24-21/h6-9,16H,5,10-13H2,1-4H3
InChIKeyXIQJTASRYSVPMS-UHFFFAOYSA-N
XLogP3.95
TPSA35.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]pyrazine-2-carboxylic acid
CID 166507581
tert-butyl N-[1-(2-aminoacetyl)piperidin-3-yl]-N-ethylcarbamate
CID 66566208
3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylic acid
CID 67045293
tert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 173094586
tert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate
CID 70650845
tert-butyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-ethylcarbamate
CID 66566153
(2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 170539704
tert-butyl N-[1-(7-carbamoyl-2-methyl-1H-indol-4-yl)piperidin-4-yl]-N-ethylcarbamate
CID 175593402
tert-butyl N-ethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]carbamate
CID 95913712
(2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid
CID 170451433
tert-butyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpiperidine-1-carboxylate
CID 119029022
N-[(3R)-1-(4-aminophenyl)pyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]acetamide
CID 67147715

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[1-[4-(thiaziridin-2-yl)phenyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[1-[4-(thiaziridin-2-yl)phenyl]pyrrolidin-3-yl]carbamate (CID 143125201) is tert-butyl N-ethyl-N-[1-[4-(thiaziridin-2-yl)phenyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[1-[4-(thiaziridin-2-yl)phenyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[1-[4-(thiaziridin-2-yl)phenyl]pyrrolidin-3-yl]carbamate is CCN(C(=O)OC(C)(C)C)C1CCN(c2ccc(N3CS3)cc2)C1.
What is the InChIKey of tert-butyl N-ethyl-N-[1-[4-(thiaziridin-2-yl)phenyl]pyrrolidin-3-yl]carbamate?
The InChIKey is XIQJTASRYSVPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-5-20(17(22)23-18(2,3)4)16-10-11-19(12-16)14-6-8-15(9-7-14)21-13-24-21/h6-9,16H,5,10-13H2,1-4H3.
What are the key properties of tert-butyl N-ethyl-N-[1-[4-(thiaziridin-2-yl)phenyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-ethyl-N-[1-[4-(thiaziridin-2-yl)phenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 349.50 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[1-[4-(thiaziridin-2-yl)phenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 143125201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).