tert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate

C18H27BrN2O4 — CID 155170324

IUPACtert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate
SMILESCC(OCc1ccc(Br)cc1)C(CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27BrN2O4/c1-12(24-11-13-5-7-14(19)8-6-13)15(9-10-16(20)22)21-17(23)25-18(2,3)4/h5-8,12,15H,9-11H2,1-4H3,(H2,20,22)(H,21,23)
InChIKeyJAGFLNAQVAJUFS-UHFFFAOYSA-N
MW415.33 g/mol
LogP3.51
Rot. Bonds8

About tert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate

tert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate (PubChem CID 155170324) has the molecular formula C18H27BrN2O4 and a molecular weight of 415.33 g/mol. Its IUPAC name is tert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate
PubChem CID155170324
Molecular FormulaC18H27BrN2O4
Molecular Weight415.33 g/mol
Exact Mass414.12
IUPAC Nametert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate
SMILESCC(OCc1ccc(Br)cc1)C(CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27BrN2O4/c1-12(24-11-13-5-7-14(19)8-6-13)15(9-10-16(20)22)21-17(23)25-18(2,3)4/h5-8,12,15H,9-11H2,1-4H3,(H2,20,22)(H,21,23)
InChIKeyJAGFLNAQVAJUFS-UHFFFAOYSA-N
XLogP3.51
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R,3S)-2-[(4-bromophenyl)methoxy]-6-(methylamino)-6-oxohexan-3-yl]carbamate
CID 155189576
tert-butyl N-[(2R,3S)-6-amino-2-[(6-bromonaphthalen-2-yl)methoxy]-6-oxohexan-3-yl]carbamate
CID 155188907
2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid
CID 155170267
7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid
CID 155188553
2-[2-[2-[2-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]ethoxy]ethoxy]ethoxy]acetic acid
CID 155706965
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155188488
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155189412
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155189480
tert-butyl N-[(2R,3S)-6-amino-6-oxo-2-[[4-[3-(2-oxopropoxy)propyl]phenyl]methoxy]hexan-3-yl]carbamate
CID 155189464
(E)-6-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hex-5-enoic acid
CID 155170174
methyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate
CID 155189600
5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid
CID 155189661

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate (CID 155170324) is tert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate is CC(OCc1ccc(Br)cc1)C(CCC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate?
The InChIKey is JAGFLNAQVAJUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O4/c1-12(24-11-13-5-7-14(19)8-6-13)15(9-10-16(20)22)21-17(23)25-18(2,3)4/h5-8,12,15H,9-11H2,1-4H3,(H2,20,22)(H,21,23).
What are the key properties of tert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate?
tert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate has a molecular weight of 415.33 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate is sourced from PubChem (CID 155170324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).