tert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate

C19H28BrNO2 — CID 67347167

IUPACtert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate
SMILESCC(C)CC(NC/C=C/c1ccc(Br)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28BrNO2/c1-14(2)13-17(18(22)23-19(3,4)5)21-12-6-7-15-8-10-16(20)11-9-15/h6-11,14,17,21H,12-13H2,1-5H3/b7-6+
InChIKeyDZAQZUCAQAUHBQ-VOTSOKGWSA-N
MW382.34 g/mol
LogP4.81
Rot. Bonds7

About tert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate

tert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate (PubChem CID 67347167) has the molecular formula C19H28BrNO2 and a molecular weight of 382.34 g/mol. Its IUPAC name is tert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate
PubChem CID67347167
Molecular FormulaC19H28BrNO2
Molecular Weight382.34 g/mol
Exact Mass381.13
IUPAC Nametert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate
SMILESCC(C)CC(NC/C=C/c1ccc(Br)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28BrNO2/c1-14(2)13-17(18(22)23-19(3,4)5)21-12-6-7-15-8-10-16(20)11-9-15/h6-11,14,17,21H,12-13H2,1-5H3/b7-6+
InChIKeyDZAQZUCAQAUHBQ-VOTSOKGWSA-N
XLogP4.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate
CID 90397184
tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate
CID 86641982
tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 10767122
tert-butyl 2-(ethylamino)-4-methylpentanoate
CID 142936593
[(E)-3-(4-bromophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134900413
(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
CID 70187156
tert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate
CID 25059998
(2R)-4-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]pentanoic acid
CID 122037396
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate
CID 174822790
[(E)-3-(4-bromophenyl)prop-2-enyl] methyl carbonate
CID 23630652
N-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79347756
methyl 2-(3-phenylprop-2-enylamino)propanoate
CID 78989064

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate?
The IUPAC name of tert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate (CID 67347167) is tert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate?
The canonical SMILES for tert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate is CC(C)CC(NC/C=C/c1ccc(Br)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate?
The InChIKey is DZAQZUCAQAUHBQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H28BrNO2/c1-14(2)13-17(18(22)23-19(3,4)5)21-12-6-7-15-8-10-16(20)11-9-15/h6-11,14,17,21H,12-13H2,1-5H3/b7-6+.
What are the key properties of tert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate?
tert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate has a molecular weight of 382.34 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate is sourced from PubChem (CID 67347167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).