tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-[(4S)-2-oxooxan-4-yl]-3-phenylprop-1-enyl]carbamate

C26H31NO5 — CID 102091619

IUPACtert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-[(4S)-2-oxooxan-4-yl]-3-phenylprop-1-enyl]carbamate
SMILESCOc1ccc(N(/C=C/[C@H](c2ccccc2)[C@H]2CCOC(=O)C2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H31NO5/c1-26(2,3)32-25(29)27(21-10-12-22(30-4)13-11-21)16-14-23(19-8-6-5-7-9-19)20-15-17-31-24(28)18-20/h5-14,16,20,23H,15,17-18H2,1-4H3/b16-14+/t20-,23+/m0/s1
InChIKeyFUPFYIDRCDPARI-SGBWMABMSA-N
MW437.54 g/mol
LogP5.69
Rot. Bonds6

About tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-[(4S)-2-oxooxan-4-yl]-3-phenylprop-1-enyl]carbamate

tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-[(4S)-2-oxooxan-4-yl]-3-phenylprop-1-enyl]carbamate (PubChem CID 102091619) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-[(4S)-2-oxooxan-4-yl]-3-phenylprop-1-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-[(4S)-2-oxooxan-4-yl]-3-phenylprop-1-enyl]carbamate
PubChem CID102091619
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Nametert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-[(4S)-2-oxooxan-4-yl]-3-phenylprop-1-enyl]carbamate
SMILESCOc1ccc(N(/C=C/[C@H](c2ccccc2)[C@H]2CCOC(=O)C2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H31NO5/c1-26(2,3)32-25(29)27(21-10-12-22(30-4)13-11-21)16-14-23(19-8-6-5-7-9-19)20-15-17-31-24(28)18-20/h5-14,16,20,23H,15,17-18H2,1-4H3/b16-14+/t20-,23+/m0/s1
InChIKeyFUPFYIDRCDPARI-SGBWMABMSA-N
XLogP5.69
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-[(4S)-2-oxooxan-4-yl]-3-phenylprop-1-enyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-methyl-4-phenylbut-1-enyl]carbamate
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methyl (2R)-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-phenylacetate
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tert-butyl N-[(1R)-2-hydroxy-4-methyl-1-phenylpent-3-enyl]-N-(4-methoxyphenyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-[(4S)-2-oxooxan-4-yl]-3-phenylprop-1-enyl]carbamate?
The IUPAC name of tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-[(4S)-2-oxooxan-4-yl]-3-phenylprop-1-enyl]carbamate (CID 102091619) is tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-[(4S)-2-oxooxan-4-yl]-3-phenylprop-1-enyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-[(4S)-2-oxooxan-4-yl]-3-phenylprop-1-enyl]carbamate?
The canonical SMILES for tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-[(4S)-2-oxooxan-4-yl]-3-phenylprop-1-enyl]carbamate is COc1ccc(N(/C=C/[C@H](c2ccccc2)[C@H]2CCOC(=O)C2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-[(4S)-2-oxooxan-4-yl]-3-phenylprop-1-enyl]carbamate?
The InChIKey is FUPFYIDRCDPARI-SGBWMABMSA-N. The full InChI is InChI=1S/C26H31NO5/c1-26(2,3)32-25(29)27(21-10-12-22(30-4)13-11-21)16-14-23(19-8-6-5-7-9-19)20-15-17-31-24(28)18-20/h5-14,16,20,23H,15,17-18H2,1-4H3/b16-14+/t20-,23+/m0/s1.
What are the key properties of tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-[(4S)-2-oxooxan-4-yl]-3-phenylprop-1-enyl]carbamate?
tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-[(4S)-2-oxooxan-4-yl]-3-phenylprop-1-enyl]carbamate has a molecular weight of 437.54 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-[(4S)-2-oxooxan-4-yl]-3-phenylprop-1-enyl]carbamate is sourced from PubChem (CID 102091619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).