trans-(1R,2R)-N-[3-(5-bromo-3-chloro-2-hydroxyanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

C14H16BrClN2O3 — CID 97091548

IUPACtrans-(1R,2R)-N-[3-(5-bromo-3-chloro-2-hydroxyanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)NCCC(=O)Nc1cc(Br)cc(Cl)c1O
InChIInChI=1S/C14H16BrClN2O3/c1-7-4-9(7)14(21)17-3-2-12(19)18-11-6-8(15)5-10(16)13(11)20/h5-7,9,20H,2-4H2,1H3,(H,17,21)(H,18,19)/t7-,9-/m1/s1
InChIKeyXOZBABYOXUVRSL-VXNVDRBHSA-N
MW375.65 g/mol
LogP2.91
Rot. Bonds5

About trans-(1R,2R)-N-[3-(5-bromo-3-chloro-2-hydroxyanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[3-(5-bromo-3-chloro-2-hydroxyanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 97091548) has the molecular formula C14H16BrClN2O3 and a molecular weight of 375.65 g/mol. Its IUPAC name is trans-(1R,2R)-N-[3-(5-bromo-3-chloro-2-hydroxyanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[3-(5-bromo-3-chloro-2-hydroxyanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
PubChem CID97091548
Molecular FormulaC14H16BrClN2O3
Molecular Weight375.65 g/mol
Exact Mass374.00
IUPAC Nametrans-(1R,2R)-N-[3-(5-bromo-3-chloro-2-hydroxyanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)NCCC(=O)Nc1cc(Br)cc(Cl)c1O
InChIInChI=1S/C14H16BrClN2O3/c1-7-4-9(7)14(21)17-3-2-12(19)18-11-6-8(15)5-10(16)13(11)20/h5-7,9,20H,2-4H2,1H3,(H,17,21)(H,18,19)/t7-,9-/m1/s1
InChIKeyXOZBABYOXUVRSL-VXNVDRBHSA-N
XLogP2.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.65
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-N-[3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
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N-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
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trans-(1R,2R)-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
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trans-(1S,2S)-N-[3-[(2-methoxy-3-pyridinyl)amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 94199881
trans-(1R,2R)-N-[3-(3-chloro-4-imidazol-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 95278022
N-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 47029762
trans-(1R,2R)-N-[3-(3-acetylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 39895698
5-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]pyridine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[3-(5-bromo-3-chloro-2-hydroxyanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[3-(5-bromo-3-chloro-2-hydroxyanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (CID 97091548) is trans-(1R,2R)-N-[3-(5-bromo-3-chloro-2-hydroxyanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[3-(5-bromo-3-chloro-2-hydroxyanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[3-(5-bromo-3-chloro-2-hydroxyanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is C[C@@H]1C[C@H]1C(=O)NCCC(=O)Nc1cc(Br)cc(Cl)c1O.
What is the InChIKey of trans-(1R,2R)-N-[3-(5-bromo-3-chloro-2-hydroxyanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is XOZBABYOXUVRSL-VXNVDRBHSA-N. The full InChI is InChI=1S/C14H16BrClN2O3/c1-7-4-9(7)14(21)17-3-2-12(19)18-11-6-8(15)5-10(16)13(11)20/h5-7,9,20H,2-4H2,1H3,(H,17,21)(H,18,19)/t7-,9-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[3-(5-bromo-3-chloro-2-hydroxyanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[3-(5-bromo-3-chloro-2-hydroxyanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 375.65 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[3-(5-bromo-3-chloro-2-hydroxyanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 97091548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).