tert-butyl 5-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate

C20H26ClNO6 — CID 18465758

IUPACtert-butyl 5-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate
SMILESC=CCOC(=O)NC(CC(=O)OC(C)(C)C)C(=O)COCc1ccccc1Cl
InChIInChI=1S/C20H26ClNO6/c1-5-10-27-19(25)22-16(11-18(24)28-20(2,3)4)17(23)13-26-12-14-8-6-7-9-15(14)21/h5-9,16H,1,10-13H2,2-4H3,(H,22,25)
InChIKeyCYOQWDCKZLZSLV-UHFFFAOYSA-N
MW411.88 g/mol
LogP3.44
Rot. Bonds10

About tert-butyl 5-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate

tert-butyl 5-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate (PubChem CID 18465758) has the molecular formula C20H26ClNO6 and a molecular weight of 411.88 g/mol. Its IUPAC name is tert-butyl 5-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate
PubChem CID18465758
Molecular FormulaC20H26ClNO6
Molecular Weight411.88 g/mol
Exact Mass411.14
IUPAC Nametert-butyl 5-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate
SMILESC=CCOC(=O)NC(CC(=O)OC(C)(C)C)C(=O)COCc1ccccc1Cl
InChIInChI=1S/C20H26ClNO6/c1-5-10-27-19(25)22-16(11-18(24)28-20(2,3)4)17(23)13-26-12-14-8-6-7-9-15(14)21/h5-9,16H,1,10-13H2,2-4H3,(H,22,25)
InChIKeyCYOQWDCKZLZSLV-UHFFFAOYSA-N
XLogP3.44
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
[(3S)-2,5-dioxo-3-(prop-2-enoxycarbonylamino)-5-prop-1-en-2-yloxypentyl] 2,6-dichlorobenzoate
CID 89029863
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene
CID 67577177
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
CID 72802897
tert-butyl 4-[4-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoate
CID 66756644
tert-butyl (3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2-oxo-2-prop-2-enoxyethyl)amino]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate;propane
CID 143895989
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
N-cyclohexylcyclohexanamine;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 139209028
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate?
The IUPAC name of tert-butyl 5-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate (CID 18465758) is tert-butyl 5-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate.
What is the SMILES notation for tert-butyl 5-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate?
The canonical SMILES for tert-butyl 5-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate is C=CCOC(=O)NC(CC(=O)OC(C)(C)C)C(=O)COCc1ccccc1Cl.
What is the InChIKey of tert-butyl 5-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate?
The InChIKey is CYOQWDCKZLZSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO6/c1-5-10-27-19(25)22-16(11-18(24)28-20(2,3)4)17(23)13-26-12-14-8-6-7-9-15(14)21/h5-9,16H,1,10-13H2,2-4H3,(H,22,25).
What are the key properties of tert-butyl 5-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate?
tert-butyl 5-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate has a molecular weight of 411.88 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate is sourced from PubChem (CID 18465758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).