methyl (2S)-2-(4-bromophenyl)-2-(furan-2-carbonylamino)acetate

C14H12BrNO4 — CID 94814289

IUPACmethyl (2S)-2-(4-bromophenyl)-2-(furan-2-carbonylamino)acetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccco1)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO4/c1-19-14(18)12(9-4-6-10(15)7-5-9)16-13(17)11-3-2-8-20-11/h2-8,12H,1H3,(H,16,17)/t12-/m0/s1
InChIKeySQLYLHHGOMCCLV-LBPRGKRZSA-N
MW338.16 g/mol
LogP2.69
Rot. Bonds4

About methyl (2S)-2-(4-bromophenyl)-2-(furan-2-carbonylamino)acetate

methyl (2S)-2-(4-bromophenyl)-2-(furan-2-carbonylamino)acetate (PubChem CID 94814289) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is methyl (2S)-2-(4-bromophenyl)-2-(furan-2-carbonylamino)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-bromophenyl)-2-(furan-2-carbonylamino)acetate
PubChem CID94814289
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Namemethyl (2S)-2-(4-bromophenyl)-2-(furan-2-carbonylamino)acetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccco1)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO4/c1-19-14(18)12(9-4-6-10(15)7-5-9)16-13(17)11-3-2-8-20-11/h2-8,12H,1H3,(H,16,17)/t12-/m0/s1
InChIKeySQLYLHHGOMCCLV-LBPRGKRZSA-N
XLogP2.69
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-bromophenyl)ethyl]furan-2-carboxamide
CID 2919180
methyl (2R)-2-acetamido-2-(4-bromophenyl)acetate
CID 94813092
methyl (2R)-2-(4-bromophenyl)-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]acetate
CID 124839584
methyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate
CID 166427854
N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]furan-2-carboxamide
CID 40938970
methyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate
CID 95154759
methyl 2-(4-bromophenyl)-2-(quinoline-5-carbonylamino)acetate
CID 60607922
methyl (2S)-2-(4-bromophenyl)-2-[(3,6-dichloropyridine-2-carbonyl)amino]acetate
CID 52537516
N'-(4-bromobenzoyl)furan-2-carbohydrazide
CID 687073
N-[1-(methoxyamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 51279310
methyl 2-[(5-methylfuran-2-carbonyl)amino]-2-phenylacetate
CID 62111371
N'-(4-bromophenyl)furan-2-carbohydrazide
CID 4287494

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-bromophenyl)-2-(furan-2-carbonylamino)acetate?
The IUPAC name of methyl (2S)-2-(4-bromophenyl)-2-(furan-2-carbonylamino)acetate (CID 94814289) is methyl (2S)-2-(4-bromophenyl)-2-(furan-2-carbonylamino)acetate.
What is the SMILES notation for methyl (2S)-2-(4-bromophenyl)-2-(furan-2-carbonylamino)acetate?
The canonical SMILES for methyl (2S)-2-(4-bromophenyl)-2-(furan-2-carbonylamino)acetate is COC(=O)[C@@H](NC(=O)c1ccco1)c1ccc(Br)cc1.
What is the InChIKey of methyl (2S)-2-(4-bromophenyl)-2-(furan-2-carbonylamino)acetate?
The InChIKey is SQLYLHHGOMCCLV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H12BrNO4/c1-19-14(18)12(9-4-6-10(15)7-5-9)16-13(17)11-3-2-8-20-11/h2-8,12H,1H3,(H,16,17)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-(4-bromophenyl)-2-(furan-2-carbonylamino)acetate?
methyl (2S)-2-(4-bromophenyl)-2-(furan-2-carbonylamino)acetate has a molecular weight of 338.16 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-bromophenyl)-2-(furan-2-carbonylamino)acetate is sourced from PubChem (CID 94814289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).