tert-butyl N-[(3S)-5-chloro-4-oxo-2-(4-phenylmethoxyphenyl)pent-1-en-3-yl]carbamate

C23H26ClNO4 — CID 143072680

IUPACtert-butyl N-[(3S)-5-chloro-4-oxo-2-(4-phenylmethoxyphenyl)pent-1-en-3-yl]carbamate
SMILESC=C(c1ccc(OCc2ccccc2)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)CCl
InChIInChI=1S/C23H26ClNO4/c1-16(21(20(26)14-24)25-22(27)29-23(2,3)4)18-10-12-19(13-11-18)28-15-17-8-6-5-7-9-17/h5-13,21H,1,14-15H2,2-4H3,(H,25,27)/t21-/m0/s1
InChIKeyIKEILMUQOUBXBZ-NRFANRHFSA-N
MW415.92 g/mol
LogP4.98
Rot. Bonds8

About tert-butyl N-[(3S)-5-chloro-4-oxo-2-(4-phenylmethoxyphenyl)pent-1-en-3-yl]carbamate

tert-butyl N-[(3S)-5-chloro-4-oxo-2-(4-phenylmethoxyphenyl)pent-1-en-3-yl]carbamate (PubChem CID 143072680) has the molecular formula C23H26ClNO4 and a molecular weight of 415.92 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-chloro-4-oxo-2-(4-phenylmethoxyphenyl)pent-1-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-5-chloro-4-oxo-2-(4-phenylmethoxyphenyl)pent-1-en-3-yl]carbamate
PubChem CID143072680
Molecular FormulaC23H26ClNO4
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Nametert-butyl N-[(3S)-5-chloro-4-oxo-2-(4-phenylmethoxyphenyl)pent-1-en-3-yl]carbamate
SMILESC=C(c1ccc(OCc2ccccc2)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)CCl
InChIInChI=1S/C23H26ClNO4/c1-16(21(20(26)14-24)25-22(27)29-23(2,3)4)18-10-12-19(13-11-18)28-15-17-8-6-5-7-9-17/h5-13,21H,1,14-15H2,2-4H3,(H,25,27)/t21-/m0/s1
InChIKeyIKEILMUQOUBXBZ-NRFANRHFSA-N
XLogP4.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate
CID 138524303
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)propanoic acid
CID 175994952
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 23572757
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate
CID 125411765
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-chloro-4-oxo-2-(4-phenylmethoxyphenyl)pent-1-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-5-chloro-4-oxo-2-(4-phenylmethoxyphenyl)pent-1-en-3-yl]carbamate (CID 143072680) is tert-butyl N-[(3S)-5-chloro-4-oxo-2-(4-phenylmethoxyphenyl)pent-1-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-5-chloro-4-oxo-2-(4-phenylmethoxyphenyl)pent-1-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-5-chloro-4-oxo-2-(4-phenylmethoxyphenyl)pent-1-en-3-yl]carbamate is C=C(c1ccc(OCc2ccccc2)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)CCl.
What is the InChIKey of tert-butyl N-[(3S)-5-chloro-4-oxo-2-(4-phenylmethoxyphenyl)pent-1-en-3-yl]carbamate?
The InChIKey is IKEILMUQOUBXBZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26ClNO4/c1-16(21(20(26)14-24)25-22(27)29-23(2,3)4)18-10-12-19(13-11-18)28-15-17-8-6-5-7-9-17/h5-13,21H,1,14-15H2,2-4H3,(H,25,27)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-5-chloro-4-oxo-2-(4-phenylmethoxyphenyl)pent-1-en-3-yl]carbamate?
tert-butyl N-[(3S)-5-chloro-4-oxo-2-(4-phenylmethoxyphenyl)pent-1-en-3-yl]carbamate has a molecular weight of 415.92 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-5-chloro-4-oxo-2-(4-phenylmethoxyphenyl)pent-1-en-3-yl]carbamate is sourced from PubChem (CID 143072680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).