tert-butyl N-[(1R)-2-hydroxy-4-methyl-1-phenylpent-3-enyl]-N-(4-methoxyphenyl)carbamate

C24H31NO4 — CID 135021424

IUPACtert-butyl N-[(1R)-2-hydroxy-4-methyl-1-phenylpent-3-enyl]-N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(N(C(=O)OC(C)(C)C)[C@H](c2ccccc2)C(O)C=C(C)C)cc1
InChIInChI=1S/C24H31NO4/c1-17(2)16-21(26)22(18-10-8-7-9-11-18)25(23(27)29-24(3,4)5)19-12-14-20(28-6)15-13-19/h7-16,21-22,26H,1-6H3/t21?,22-/m1/s1
InChIKeyRZNFGJSPZSXXIZ-FOIFJWKZSA-N
MW397.52 g/mol
LogP5.51
Rot. Bonds6

About tert-butyl N-[(1R)-2-hydroxy-4-methyl-1-phenylpent-3-enyl]-N-(4-methoxyphenyl)carbamate

tert-butyl N-[(1R)-2-hydroxy-4-methyl-1-phenylpent-3-enyl]-N-(4-methoxyphenyl)carbamate (PubChem CID 135021424) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-hydroxy-4-methyl-1-phenylpent-3-enyl]-N-(4-methoxyphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-hydroxy-4-methyl-1-phenylpent-3-enyl]-N-(4-methoxyphenyl)carbamate
PubChem CID135021424
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Nametert-butyl N-[(1R)-2-hydroxy-4-methyl-1-phenylpent-3-enyl]-N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(N(C(=O)OC(C)(C)C)[C@H](c2ccccc2)C(O)C=C(C)C)cc1
InChIInChI=1S/C24H31NO4/c1-17(2)16-21(26)22(18-10-8-7-9-11-18)25(23(27)29-24(3,4)5)19-12-14-20(28-6)15-13-19/h7-16,21-22,26H,1-6H3/t21?,22-/m1/s1
InChIKeyRZNFGJSPZSXXIZ-FOIFJWKZSA-N
XLogP5.51
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-phenylacetate
CID 10737969
tert-butyl N-(4-methoxyphenyl)-N-[(R)-[(1R)-3-oxocyclopentyl]-phenylmethyl]carbamate
CID 102091617
tert-butyl N-(4-methoxyphenyl)-N-(1-phenylethenyl)carbamate
CID 102422210
tert-butyl N-(4-methoxyphenyl)-N-[(E)-2-methylbut-2-enyl]carbamate
CID 11680858
tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-methyl-4-phenylbut-1-enyl]carbamate
CID 11111359
tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate
CID 136864069
tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate
CID 101155768
tert-butyl N-(2,2-dibromoethenyl)-N-(4-methoxyphenyl)carbamate
CID 164687395
tert-butyl N-[(E,3S,4S)-5,5-dicyano-4-methyl-3,4-diphenylpent-1-enyl]-N-(4-methoxyphenyl)carbamate
CID 101268594
tert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate
CID 11429643
tert-butyl N-(4-methoxyphenyl)-N-[(Z,3S)-3-[(2R,3R)-2-methyl-5-oxooxolan-3-yl]-3-phenylprop-1-enyl]carbamate
CID 134917783
ethyl (Z,3R,4S)-3-(4-bromophenyl)-6-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methyl-4-phenylhex-5-enoate
CID 101396330

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-hydroxy-4-methyl-1-phenylpent-3-enyl]-N-(4-methoxyphenyl)carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-hydroxy-4-methyl-1-phenylpent-3-enyl]-N-(4-methoxyphenyl)carbamate (CID 135021424) is tert-butyl N-[(1R)-2-hydroxy-4-methyl-1-phenylpent-3-enyl]-N-(4-methoxyphenyl)carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-hydroxy-4-methyl-1-phenylpent-3-enyl]-N-(4-methoxyphenyl)carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-hydroxy-4-methyl-1-phenylpent-3-enyl]-N-(4-methoxyphenyl)carbamate is COc1ccc(N(C(=O)OC(C)(C)C)[C@H](c2ccccc2)C(O)C=C(C)C)cc1.
What is the InChIKey of tert-butyl N-[(1R)-2-hydroxy-4-methyl-1-phenylpent-3-enyl]-N-(4-methoxyphenyl)carbamate?
The InChIKey is RZNFGJSPZSXXIZ-FOIFJWKZSA-N. The full InChI is InChI=1S/C24H31NO4/c1-17(2)16-21(26)22(18-10-8-7-9-11-18)25(23(27)29-24(3,4)5)19-12-14-20(28-6)15-13-19/h7-16,21-22,26H,1-6H3/t21?,22-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-hydroxy-4-methyl-1-phenylpent-3-enyl]-N-(4-methoxyphenyl)carbamate?
tert-butyl N-[(1R)-2-hydroxy-4-methyl-1-phenylpent-3-enyl]-N-(4-methoxyphenyl)carbamate has a molecular weight of 397.52 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-hydroxy-4-methyl-1-phenylpent-3-enyl]-N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 135021424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).