tert-butyl N-[(3S,4R,5R)-4-phenylmethoxy-5-[(E)-tetradec-1-enyl]oxolan-3-yl]carbamate

C30H49NO4 — CID 54753589

IUPACtert-butyl N-[(3S,4R,5R)-4-phenylmethoxy-5-[(E)-tetradec-1-enyl]oxolan-3-yl]carbamate
SMILESCCCCCCCCCCCC/C=C/[C@H]1OC[C@H](NC(=O)OC(C)(C)C)[C@H]1OCc1ccccc1
InChIInChI=1S/C30H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-27-28(34-23-25-20-17-16-18-21-25)26(24-33-27)31-29(32)35-30(2,3)4/h16-22,26-28H,5-15,23-24H2,1-4H3,(H,31,32)/b22-19+/t26-,27+,28+/m0/s1
InChIKeyJKUHALJOARUALZ-VXFMTYGWSA-N
MW487.73 g/mol
LogP7.73
Rot. Bonds16

About tert-butyl N-[(3S,4R,5R)-4-phenylmethoxy-5-[(E)-tetradec-1-enyl]oxolan-3-yl]carbamate

tert-butyl N-[(3S,4R,5R)-4-phenylmethoxy-5-[(E)-tetradec-1-enyl]oxolan-3-yl]carbamate (PubChem CID 54753589) has the molecular formula C30H49NO4 and a molecular weight of 487.73 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R,5R)-4-phenylmethoxy-5-[(E)-tetradec-1-enyl]oxolan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R,5R)-4-phenylmethoxy-5-[(E)-tetradec-1-enyl]oxolan-3-yl]carbamate
PubChem CID54753589
Molecular FormulaC30H49NO4
Molecular Weight487.73 g/mol
Exact Mass487.37
IUPAC Nametert-butyl N-[(3S,4R,5R)-4-phenylmethoxy-5-[(E)-tetradec-1-enyl]oxolan-3-yl]carbamate
SMILESCCCCCCCCCCCC/C=C/[C@H]1OC[C@H](NC(=O)OC(C)(C)C)[C@H]1OCc1ccccc1
InChIInChI=1S/C30H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-27-28(34-23-25-20-17-16-18-21-25)26(24-33-27)31-29(32)35-30(2,3)4/h16-22,26-28H,5-15,23-24H2,1-4H3,(H,31,32)/b22-19+/t26-,27+,28+/m0/s1
InChIKeyJKUHALJOARUALZ-VXFMTYGWSA-N
XLogP7.73
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R,3aS,4R,6aR)-4-phenylmethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]carbamate
CID 122212288
tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate
CID 66930649
[(2S,3R,4S,5R)-4-methoxy-2-[(E)-non-1-enyl]-5-phenylmethoxyoxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
CID 22856016
tert-butyl N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamate
CID 58216148
[(4S)-2-oxo-4-phenylmethoxy-1,3-oxazolidin-3-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetane-2-carboxylate
CID 132584010
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057
benzyl N-[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(Z)-undec-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate
CID 122202441
[(2R,3S,4S,5R,6S)-3-benzoyloxy-6-[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101202502
tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 123502531
tert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate
CID 11397197
tert-butyl N-[(E,2S)-4-[(2S)-5-phenylmethoxyoxan-2-yl]but-3-en-2-yl]carbamate
CID 154946774

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R,5R)-4-phenylmethoxy-5-[(E)-tetradec-1-enyl]oxolan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R,5R)-4-phenylmethoxy-5-[(E)-tetradec-1-enyl]oxolan-3-yl]carbamate (CID 54753589) is tert-butyl N-[(3S,4R,5R)-4-phenylmethoxy-5-[(E)-tetradec-1-enyl]oxolan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R,5R)-4-phenylmethoxy-5-[(E)-tetradec-1-enyl]oxolan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R,5R)-4-phenylmethoxy-5-[(E)-tetradec-1-enyl]oxolan-3-yl]carbamate is CCCCCCCCCCCC/C=C/[C@H]1OC[C@H](NC(=O)OC(C)(C)C)[C@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(3S,4R,5R)-4-phenylmethoxy-5-[(E)-tetradec-1-enyl]oxolan-3-yl]carbamate?
The InChIKey is JKUHALJOARUALZ-VXFMTYGWSA-N. The full InChI is InChI=1S/C30H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-27-28(34-23-25-20-17-16-18-21-25)26(24-33-27)31-29(32)35-30(2,3)4/h16-22,26-28H,5-15,23-24H2,1-4H3,(H,31,32)/b22-19+/t26-,27+,28+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R,5R)-4-phenylmethoxy-5-[(E)-tetradec-1-enyl]oxolan-3-yl]carbamate?
tert-butyl N-[(3S,4R,5R)-4-phenylmethoxy-5-[(E)-tetradec-1-enyl]oxolan-3-yl]carbamate has a molecular weight of 487.73 g/mol, XLogP of 7.73, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R,5R)-4-phenylmethoxy-5-[(E)-tetradec-1-enyl]oxolan-3-yl]carbamate is sourced from PubChem (CID 54753589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).