tert-butyl 2-amino-2-benzhydrylhex-5-enoate

C23H29NO2 — CID 67618075

IUPACtert-butyl 2-amino-2-benzhydrylhex-5-enoate
SMILESC=CCCC(N)(C(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29NO2/c1-5-6-17-23(24,21(25)26-22(2,3)4)20(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h5,7-16,20H,1,6,17,24H2,2-4H3
InChIKeyLATOOZWNIOOPPY-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.82
Rot. Bonds7

About tert-butyl 2-amino-2-benzhydrylhex-5-enoate

tert-butyl 2-amino-2-benzhydrylhex-5-enoate (PubChem CID 67618075) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl 2-amino-2-benzhydrylhex-5-enoate.

Molecular Properties

Compound Nametert-butyl 2-amino-2-benzhydrylhex-5-enoate
PubChem CID67618075
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Nametert-butyl 2-amino-2-benzhydrylhex-5-enoate
SMILESC=CCCC(N)(C(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29NO2/c1-5-6-17-23(24,21(25)26-22(2,3)4)20(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h5,7-16,20H,1,6,17,24H2,2-4H3
InChIKeyLATOOZWNIOOPPY-UHFFFAOYSA-N
XLogP4.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-but-3-enyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 102049084
tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate
CID 115539441
tert-butyl N-(1-phenylbut-3-enoxy)carbamate
CID 11173083
tert-butyl 2-(benzhydrylideneamino)-2-benzoylhex-5-enoate
CID 86663724
tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate
CID 45073699
tert-butyl [(Z,4R)-4-hydroxy-4-phenylbut-2-enyl] carbonate
CID 11369081
tert-butyl 2-amino-3-phenylpent-4-enoate
CID 154715254
1,1-diphenylpent-4-en-1-amine
CID 102295553
tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate
CID 58911908
bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 23659168
tert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate
CID 57169156
tert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate
CID 138968793

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-2-benzhydrylhex-5-enoate?
The IUPAC name of tert-butyl 2-amino-2-benzhydrylhex-5-enoate (CID 67618075) is tert-butyl 2-amino-2-benzhydrylhex-5-enoate.
What is the SMILES notation for tert-butyl 2-amino-2-benzhydrylhex-5-enoate?
The canonical SMILES for tert-butyl 2-amino-2-benzhydrylhex-5-enoate is C=CCCC(N)(C(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-amino-2-benzhydrylhex-5-enoate?
The InChIKey is LATOOZWNIOOPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-5-6-17-23(24,21(25)26-22(2,3)4)20(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h5,7-16,20H,1,6,17,24H2,2-4H3.
What are the key properties of tert-butyl 2-amino-2-benzhydrylhex-5-enoate?
tert-butyl 2-amino-2-benzhydrylhex-5-enoate has a molecular weight of 351.49 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-2-benzhydrylhex-5-enoate is sourced from PubChem (CID 67618075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).