tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate

C17H25BrN2O4 — CID 118261852

IUPACtert-butyl N-[(2R)-1-(4-bromophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate
SMILESCON(C)C(=O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrN2O4/c1-17(2,3)24-16(22)19-14(11-15(21)20(4)23-5)10-12-6-8-13(18)9-7-12/h6-9,14H,10-11H2,1-5H3,(H,19,22)/t14-/m1/s1
InChIKeyWWELBMIUOSBPOE-CQSZACIVSA-N
MW401.30 g/mol
LogP3.29
Rot. Bonds6

About tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate (PubChem CID 118261852) has the molecular formula C17H25BrN2O4 and a molecular weight of 401.30 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(4-bromophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate
PubChem CID118261852
Molecular FormulaC17H25BrN2O4
Molecular Weight401.30 g/mol
Exact Mass400.10
IUPAC Nametert-butyl N-[(2R)-1-(4-bromophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate
SMILESCON(C)C(=O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrN2O4/c1-17(2,3)24-16(22)19-14(11-15(21)20(4)23-5)10-12-6-8-13(18)9-7-12/h6-9,14H,10-11H2,1-5H3,(H,19,22)/t14-/m1/s1
InChIKeyWWELBMIUOSBPOE-CQSZACIVSA-N
XLogP3.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate
CID 126652374
(3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7009880
methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100991768
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
(3S)-4-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761655
(3R)-N-methoxy-4-(4-methoxyphenyl)-N-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 25139382
tert-butyl N-[(3R)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl]carbamate
CID 24824434
methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101408029
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
tert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate
CID 66863791
tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
CID 73030796
tert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 72983624

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate (CID 118261852) is tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate is CON(C)C(=O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate?
The InChIKey is WWELBMIUOSBPOE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H25BrN2O4/c1-17(2,3)24-16(22)19-14(11-15(21)20(4)23-5)10-12-6-8-13(18)9-7-12/h6-9,14H,10-11H2,1-5H3,(H,19,22)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate has a molecular weight of 401.30 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118261852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).