tert-butyl (3S)-N-[(2,6-dichlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)butanimidate

C19H24Cl2N2O5 — CID 87136841

IUPACtert-butyl (3S)-N-[(2,6-dichlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)butanimidate
SMILESC=CCOC(=O)N[C@H](C=O)CC(=NOCc1c(Cl)cccc1Cl)OC(C)(C)C
InChIInChI=1S/C19H24Cl2N2O5/c1-5-9-26-18(25)22-13(11-24)10-17(28-19(2,3)4)23-27-12-14-15(20)7-6-8-16(14)21/h5-8,11,13H,1,9-10,12H2,2-4H3,(H,22,25)/t13-/m0/s1
InChIKeyWXIIYAYVJPSYGJ-ZDUSSCGKSA-N
MW431.32 g/mol
LogP4.51
Rot. Bonds9

About tert-butyl (3S)-N-[(2,6-dichlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)butanimidate

tert-butyl (3S)-N-[(2,6-dichlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)butanimidate (PubChem CID 87136841) has the molecular formula C19H24Cl2N2O5 and a molecular weight of 431.32 g/mol. Its IUPAC name is tert-butyl (3S)-N-[(2,6-dichlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)butanimidate.

Molecular Properties

Compound Nametert-butyl (3S)-N-[(2,6-dichlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)butanimidate
PubChem CID87136841
Molecular FormulaC19H24Cl2N2O5
Molecular Weight431.32 g/mol
Exact Mass430.11
IUPAC Nametert-butyl (3S)-N-[(2,6-dichlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)butanimidate
SMILESC=CCOC(=O)N[C@H](C=O)CC(=NOCc1c(Cl)cccc1Cl)OC(C)(C)C
InChIInChI=1S/C19H24Cl2N2O5/c1-5-9-26-18(25)22-13(11-24)10-17(28-19(2,3)4)23-27-12-14-15(20)7-6-8-16(14)21/h5-8,11,13H,1,9-10,12H2,2-4H3,(H,22,25)/t13-/m0/s1
InChIKeyWXIIYAYVJPSYGJ-ZDUSSCGKSA-N
XLogP4.51
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate
CID 18465758
tert-butyl (2S,3S)-2-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate
CID 69412512
tert-butyl (2S)-2-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate
CID 18393856
tert-butyl 4-[4-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoate
CID 66756644
tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate
CID 84731009
tert-butyl N-[(5Z)-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate
CID 126709920
tert-butyl N-[1-[(2,6-dichlorophenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 107248714
prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate
CID 106508926
1,3-dichloro-2-(prop-1-en-2-yloxymethyl)benzene
CID 142086955
benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 87844984
tert-butyl N-[4-(3-hydroxyphenyl)-1-oxobutan-2-yl]carbamate
CID 84730384

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-N-[(2,6-dichlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)butanimidate?
The IUPAC name of tert-butyl (3S)-N-[(2,6-dichlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)butanimidate (CID 87136841) is tert-butyl (3S)-N-[(2,6-dichlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)butanimidate.
What is the SMILES notation for tert-butyl (3S)-N-[(2,6-dichlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)butanimidate?
The canonical SMILES for tert-butyl (3S)-N-[(2,6-dichlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)butanimidate is C=CCOC(=O)N[C@H](C=O)CC(=NOCc1c(Cl)cccc1Cl)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-N-[(2,6-dichlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)butanimidate?
The InChIKey is WXIIYAYVJPSYGJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24Cl2N2O5/c1-5-9-26-18(25)22-13(11-24)10-17(28-19(2,3)4)23-27-12-14-15(20)7-6-8-16(14)21/h5-8,11,13H,1,9-10,12H2,2-4H3,(H,22,25)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-N-[(2,6-dichlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)butanimidate?
tert-butyl (3S)-N-[(2,6-dichlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)butanimidate has a molecular weight of 431.32 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-N-[(2,6-dichlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)butanimidate is sourced from PubChem (CID 87136841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).