tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-[(5R)-5-sulfanyl-3-tricyclo[5.2.1.03,8]decanyl]carbamate

C21H34N2O3S — CID 164595655

IUPACtert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-[(5R)-5-sulfanyl-3-tricyclo[5.2.1.03,8]decanyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(=O)N1CCCC1)C12CC3CC(C[C@@H](S)C1)C2C3
InChIInChI=1S/C21H34N2O3S/c1-20(2,3)26-19(25)23(13-18(24)22-6-4-5-7-22)21-11-14-8-15(17(21)9-14)10-16(27)12-21/h14-17,27H,4-13H2,1-3H3/t14?,15?,16-,17?,21?/m1/s1
InChIKeyZYLLOOYULYDUGM-UPTRWORFSA-N
MW394.58 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-[(5R)-5-sulfanyl-3-tricyclo[5.2.1.03,8]decanyl]carbamate

tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-[(5R)-5-sulfanyl-3-tricyclo[5.2.1.03,8]decanyl]carbamate (PubChem CID 164595655) has the molecular formula C21H34N2O3S and a molecular weight of 394.58 g/mol. Its IUPAC name is tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-[(5R)-5-sulfanyl-3-tricyclo[5.2.1.03,8]decanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-[(5R)-5-sulfanyl-3-tricyclo[5.2.1.03,8]decanyl]carbamate
PubChem CID164595655
Molecular FormulaC21H34N2O3S
Molecular Weight394.58 g/mol
Exact Mass394.23
IUPAC Nametert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-[(5R)-5-sulfanyl-3-tricyclo[5.2.1.03,8]decanyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(=O)N1CCCC1)C12CC3CC(C[C@@H](S)C1)C2C3
InChIInChI=1S/C21H34N2O3S/c1-20(2,3)26-19(25)23(13-18(24)22-6-4-5-7-22)21-11-14-8-15(17(21)9-14)10-16(27)12-21/h14-17,27H,4-13H2,1-3H3/t14?,15?,16-,17?,21?/m1/s1
InChIKeyZYLLOOYULYDUGM-UPTRWORFSA-N
XLogP3.72
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-[(5R)-5-sulfanyl-3-tricyclo[5.2.1.03,8]decanyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(1-ethyl-2-phenylcyclopropyl)-N-(2-oxo-2-piperidin-1-ylethyl)carbamate
CID 118483873
tert-butyl N-[(1R)-1-[2-(2-hydroxyethoxy)ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;formonitrile
CID 164595630
tert-butyl N-ethyl-N-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 69143161
N-[2-(azepan-1-yl)-2-oxoethyl]-N-tert-butylacetamide
CID 113166142
tert-butyl N-(3-oxo-3-pyrrolidin-1-ylpropyl)-N-prop-2-enylcarbamate
CID 118798912
3-(1-adamantyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)but-2-enamide
CID 154775476
2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 66832283
[(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 66884734
tert-butyl N-cyclohexyl-N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 22321740
3,3-dimethyl-1-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]butan-1-one
CID 140912225
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079735
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079737

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-[(5R)-5-sulfanyl-3-tricyclo[5.2.1.03,8]decanyl]carbamate?
The IUPAC name of tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-[(5R)-5-sulfanyl-3-tricyclo[5.2.1.03,8]decanyl]carbamate (CID 164595655) is tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-[(5R)-5-sulfanyl-3-tricyclo[5.2.1.03,8]decanyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-[(5R)-5-sulfanyl-3-tricyclo[5.2.1.03,8]decanyl]carbamate?
The canonical SMILES for tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-[(5R)-5-sulfanyl-3-tricyclo[5.2.1.03,8]decanyl]carbamate is CC(C)(C)OC(=O)N(CC(=O)N1CCCC1)C12CC3CC(C[C@@H](S)C1)C2C3.
What is the InChIKey of tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-[(5R)-5-sulfanyl-3-tricyclo[5.2.1.03,8]decanyl]carbamate?
The InChIKey is ZYLLOOYULYDUGM-UPTRWORFSA-N. The full InChI is InChI=1S/C21H34N2O3S/c1-20(2,3)26-19(25)23(13-18(24)22-6-4-5-7-22)21-11-14-8-15(17(21)9-14)10-16(27)12-21/h14-17,27H,4-13H2,1-3H3/t14?,15?,16-,17?,21?/m1/s1.
What are the key properties of tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-[(5R)-5-sulfanyl-3-tricyclo[5.2.1.03,8]decanyl]carbamate?
tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-[(5R)-5-sulfanyl-3-tricyclo[5.2.1.03,8]decanyl]carbamate has a molecular weight of 394.58 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-[(5R)-5-sulfanyl-3-tricyclo[5.2.1.03,8]decanyl]carbamate is sourced from PubChem (CID 164595655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).