tert-butyl N-[(1S)-2-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]-1-[(2S)-oxiran-2-yl]ethyl]carbamate

C21H31N3O5 — CID 10669017

IUPACtert-butyl N-[(1S)-2-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]-1-[(2S)-oxiran-2-yl]ethyl]carbamate
SMILESCN1CCN(CCOc2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H]3CO3)cc2)C1=O
InChIInChI=1S/C21H31N3O5/c1-21(2,3)29-19(25)22-17(18-14-28-18)13-15-5-7-16(8-6-15)27-12-11-24-10-9-23(4)20(24)26/h5-8,17-18H,9-14H2,1-4H3,(H,22,25)/t17-,18+/m0/s1
InChIKeyINFNUJKNBUZPEO-ZWKOTPCHSA-N
MW405.50 g/mol
LogP2.27
Rot. Bonds8

About tert-butyl N-[(1S)-2-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]-1-[(2S)-oxiran-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]-1-[(2S)-oxiran-2-yl]ethyl]carbamate (PubChem CID 10669017) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]-1-[(2S)-oxiran-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]-1-[(2S)-oxiran-2-yl]ethyl]carbamate
PubChem CID10669017
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Nametert-butyl N-[(1S)-2-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]-1-[(2S)-oxiran-2-yl]ethyl]carbamate
SMILESCN1CCN(CCOc2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H]3CO3)cc2)C1=O
InChIInChI=1S/C21H31N3O5/c1-21(2,3)29-19(25)22-17(18-14-28-18)13-15-5-7-16(8-6-15)27-12-11-24-10-9-23(4)20(24)26/h5-8,17-18H,9-14H2,1-4H3,(H,22,25)/t17-,18+/m0/s1
InChIKeyINFNUJKNBUZPEO-ZWKOTPCHSA-N
XLogP2.27
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-2-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]-1-[(2S)-oxiran-2-yl]ethyl]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-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 91580444
tert-butyl N-[2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 18975740
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 53398478
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-pyridin-4-ylethyl]carbamate
CID 10587696
tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 71463935
tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 89063581
3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881690
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate
CID 71726823
tert-butyl N-[(1S)-2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 91566778
tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 58909332

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]-1-[(2S)-oxiran-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]-1-[(2S)-oxiran-2-yl]ethyl]carbamate (CID 10669017) is tert-butyl N-[(1S)-2-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]-1-[(2S)-oxiran-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]-1-[(2S)-oxiran-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]-1-[(2S)-oxiran-2-yl]ethyl]carbamate is CN1CCN(CCOc2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H]3CO3)cc2)C1=O.
What is the InChIKey of tert-butyl N-[(1S)-2-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]-1-[(2S)-oxiran-2-yl]ethyl]carbamate?
The InChIKey is INFNUJKNBUZPEO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-21(2,3)29-19(25)22-17(18-14-28-18)13-15-5-7-16(8-6-15)27-12-11-24-10-9-23(4)20(24)26/h5-8,17-18H,9-14H2,1-4H3,(H,22,25)/t17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]-1-[(2S)-oxiran-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]-1-[(2S)-oxiran-2-yl]ethyl]carbamate has a molecular weight of 405.50 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]-1-[(2S)-oxiran-2-yl]ethyl]carbamate is sourced from PubChem (CID 10669017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).