tert-butyl N-[2-[[(1S,3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate

C21H28ClN3O5 — CID 137399628

IUPACtert-butyl N-[2-[[(1S,3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)N[C@]12CC1[C@H](NC(=O)COc1ccc(Cl)cc1)C2)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28ClN3O5/c1-20(2,3)30-19(28)25(4)11-17(26)24-21-9-15(21)16(10-21)23-18(27)12-29-14-7-5-13(22)6-8-14/h5-8,15-16H,9-12H2,1-4H3,(H,23,27)(H,24,26)/t15?,16-,21+/m1/s1
InChIKeyHXHWVKCFEJOJMG-BRTDBVSSSA-N
MW437.92 g/mol
LogP2.35
Rot. Bonds7

About tert-butyl N-[2-[[(1S,3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[[(1S,3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 137399628) has the molecular formula C21H28ClN3O5 and a molecular weight of 437.92 g/mol. Its IUPAC name is tert-butyl N-[2-[[(1S,3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(1S,3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate
PubChem CID137399628
Molecular FormulaC21H28ClN3O5
Molecular Weight437.92 g/mol
Exact Mass437.17
IUPAC Nametert-butyl N-[2-[[(1S,3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)N[C@]12CC1[C@H](NC(=O)COc1ccc(Cl)cc1)C2)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28ClN3O5/c1-20(2,3)30-19(28)25(4)11-17(26)24-21-9-15(21)16(10-21)23-18(27)12-29-14-7-5-13(22)6-8-14/h5-8,15-16H,9-12H2,1-4H3,(H,23,27)(H,24,26)/t15?,16-,21+/m1/s1
InChIKeyHXHWVKCFEJOJMG-BRTDBVSSSA-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(1S,3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of 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) is tert-butyl N-[2-[[(1S,3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(1S,3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(1S,3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate is CN(CC(=O)N[C@]12CC1[C@H](NC(=O)COc1ccc(Cl)cc1)C2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(1S,3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is HXHWVKCFEJOJMG-BRTDBVSSSA-N. The full InChI is InChI=1S/C21H28ClN3O5/c1-20(2,3)30-19(28)25(4)11-17(26)24-21-9-15(21)16(10-21)23-18(27)12-29-14-7-5-13(22)6-8-14/h5-8,15-16H,9-12H2,1-4H3,(H,23,27)(H,24,26)/t15?,16-,21+/m1/s1.
What are the key properties of tert-butyl N-[2-[[(1S,3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-[[(1S,3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-1-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-[[(1S,3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 137399628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).