tert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate

C19H29NO3 — CID 101103473

IUPACtert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate
SMILESCC(C)CC(/C=C/C(=O)OC(C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C19H29NO3/c1-15(2)13-17(11-12-18(21)23-19(3,4)5)20(22)14-16-9-7-6-8-10-16/h6-12,15,17,22H,13-14H2,1-5H3/b12-11+
InChIKeyNMVSJBOHZYVUMM-VAWYXSNFSA-N
MW319.44 g/mol
LogP4.19
Rot. Bonds7

About tert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate

tert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate (PubChem CID 101103473) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is tert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate
PubChem CID101103473
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Nametert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate
SMILESCC(C)CC(/C=C/C(=O)OC(C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C19H29NO3/c1-15(2)13-17(11-12-18(21)23-19(3,4)5)20(22)14-16-9-7-6-8-10-16/h6-12,15,17,22H,13-14H2,1-5H3/b12-11+
InChIKeyNMVSJBOHZYVUMM-VAWYXSNFSA-N
XLogP4.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate
CID 102465462
tert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate
CID 75145950
ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]-6-methylhept-2-enoate
CID 11573236
tert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate
CID 130869227
tert-butyl (E)-4-fluoro-4-phenylbut-2-enoate
CID 135066206
tert-butyl N-[(2R,3S)-1-(dibenzylamino)-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57059484
tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-hydroxybutan-2-yl]carbamate
CID 130848205
(2S)-2-[(1S)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
CID 57185526
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate
CID 11089834
tert-butyl N-[(1S,2S)-1-[benzyl(hydroxy)amino]-1-cyanopropan-2-yl]carbamate
CID 7056297
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate?
The IUPAC name of tert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate (CID 101103473) is tert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate?
The canonical SMILES for tert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate is CC(C)CC(/C=C/C(=O)OC(C)(C)C)N(O)Cc1ccccc1.
What is the InChIKey of tert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate?
The InChIKey is NMVSJBOHZYVUMM-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H29NO3/c1-15(2)13-17(11-12-18(21)23-19(3,4)5)20(22)14-16-9-7-6-8-10-16/h6-12,15,17,22H,13-14H2,1-5H3/b12-11+.
What are the key properties of tert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate?
tert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate has a molecular weight of 319.44 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate is sourced from PubChem (CID 101103473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).