tert-butyl N-[2-[(3-chloro-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-2-oxo-1-phenylethyl]carbamate

C20H26ClN3O3 — CID 70525892

IUPACtert-butyl N-[2-[(3-chloro-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)NC1CN2C=C(Cl)CCC12)c1ccccc1
InChIInChI=1S/C20H26ClN3O3/c1-20(2,3)27-19(26)23-17(13-7-5-4-6-8-13)18(25)22-15-12-24-11-14(21)9-10-16(15)24/h4-8,11,15-17H,9-10,12H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyJOYORQWQHROIMJ-UHFFFAOYSA-N
MW391.90 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl N-[2-[(3-chloro-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[2-[(3-chloro-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 70525892) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-chloro-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-chloro-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-2-oxo-1-phenylethyl]carbamate
PubChem CID70525892
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Nametert-butyl N-[2-[(3-chloro-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)NC1CN2C=C(Cl)CCC12)c1ccccc1
InChIInChI=1S/C20H26ClN3O3/c1-20(2,3)27-19(26)23-17(13-7-5-4-6-8-13)18(25)22-15-12-24-11-14(21)9-10-16(15)24/h4-8,11,15-17H,9-10,12H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyJOYORQWQHROIMJ-UHFFFAOYSA-N
XLogP3.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[(3-chloro-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-2-oxo-1-phenylethyl]carbamate with MolForge

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Related Compounds

(6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22820528
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
1-azabicyclo[2.2.2]octan-3-yl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetate
CID 67605948
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate
CID 87741813
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851
tert-butyl N-[(1S)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 101461135
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]carbamate
CID 10667896
tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate
CID 110605601
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
CID 67042611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-chloro-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-chloro-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-2-oxo-1-phenylethyl]carbamate (CID 70525892) is tert-butyl N-[2-[(3-chloro-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-chloro-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-chloro-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)NC1CN2C=C(Cl)CCC12)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[(3-chloro-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is JOYORQWQHROIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-20(2,3)27-19(26)23-17(13-7-5-4-6-8-13)18(25)22-15-12-24-11-14(21)9-10-16(15)24/h4-8,11,15-17H,9-10,12H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of tert-butyl N-[2-[(3-chloro-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[2-[(3-chloro-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 391.90 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-chloro-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 70525892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).