tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate

C21H28ClN3O5 — CID 137400270

IUPACtert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)N[C@H]1CC2(NC(=O)COc3ccc(Cl)cc3)CC12)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28ClN3O5/c1-20(2,3)30-19(28)25(4)11-17(26)23-16-10-21(9-15(16)21)24-18(27)12-29-14-7-5-13(22)6-8-14/h5-8,15-16H,9-12H2,1-4H3,(H,23,26)(H,24,27)/t15?,16-,21?/m0/s1
InChIKeyXGYIYXYANVJTLT-TZQQIIETSA-N
MW437.92 g/mol
LogP2.35
Rot. Bonds7

About tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 137400270) has the molecular formula C21H28ClN3O5 and a molecular weight of 437.92 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate
PubChem CID137400270
Molecular FormulaC21H28ClN3O5
Molecular Weight437.92 g/mol
Exact Mass437.17
IUPAC Nametert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)N[C@H]1CC2(NC(=O)COc3ccc(Cl)cc3)CC12)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28ClN3O5/c1-20(2,3)30-19(28)25(4)11-17(26)23-16-10-21(9-15(16)21)24-18(27)12-29-14-7-5-13(22)6-8-14/h5-8,15-16H,9-12H2,1-4H3,(H,23,26)(H,24,27)/t15?,16-,21?/m0/s1
InChIKeyXGYIYXYANVJTLT-TZQQIIETSA-N
XLogP2.35
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[(1S,3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate
CID 137399628
tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)carbamate
CID 137399033
4-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(4-chlorophenoxy)ethyl]bicyclo[2.1.0]pentane-2-carboxamide
CID 147500835
tert-butyl N-[6-[[2-(4-chlorophenoxy)acetyl]amino]spiro[3.3]heptan-2-yl]carbamate
CID 177211615
N-[(2R)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]-2-(dimethylamino)acetamide
CID 142513696
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]-2-cyclobutyloxyacetamide
CID 139517457
N-[(2R,4S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 137400264
2-(4-chlorophenoxy)-N-[1-(hydroxymethyl)cyclopropyl]acetamide
CID 115764690
2-[[2-[2-[2-(4-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
CID 9053234
2-(4-chlorophenoxy)-N-[(dimethylamino)methyl]acetamide
CID 15013175
N-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(4-chlorophenoxy)acetamide
CID 155254690
N-[1-(bromomethyl)cyclohexyl]-2-(4-chlorophenoxy)acetamide
CID 114314207

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate (CID 137400270) is tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate is CN(CC(=O)N[C@H]1CC2(NC(=O)COc3ccc(Cl)cc3)CC12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is XGYIYXYANVJTLT-TZQQIIETSA-N. The full InChI is InChI=1S/C21H28ClN3O5/c1-20(2,3)30-19(28)25(4)11-17(26)23-16-10-21(9-15(16)21)24-18(27)12-29-14-7-5-13(22)6-8-14/h5-8,15-16H,9-12H2,1-4H3,(H,23,26)(H,24,27)/t15?,16-,21?/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 437.92 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 137400270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).