(2S,3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2-methyloxolane-3-carboxamide

C14H17BrN2O3 — CID 97332645

IUPAC(2S,3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2-methyloxolane-3-carboxamide
SMILESC[C@@H]1OCC[C@@H]1C(=O)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C14H17BrN2O3/c1-9-10(6-7-20-9)14(19)16-8-13(18)17-12-5-3-2-4-11(12)15/h2-5,9-10H,6-8H2,1H3,(H,16,19)(H,17,18)/t9-,10-/m0/s1
InChIKeyMXPJDIUGVWQPRT-UWVGGRQHSA-N
MW341.21 g/mol
LogP1.93
Rot. Bonds4

About (2S,3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2-methyloxolane-3-carboxamide

(2S,3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2-methyloxolane-3-carboxamide (PubChem CID 97332645) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is (2S,3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2-methyloxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2-methyloxolane-3-carboxamide
PubChem CID97332645
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name(2S,3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2-methyloxolane-3-carboxamide
SMILESC[C@@H]1OCC[C@@H]1C(=O)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C14H17BrN2O3/c1-9-10(6-7-20-9)14(19)16-8-13(18)17-12-5-3-2-4-11(12)15/h2-5,9-10H,6-8H2,1H3,(H,16,19)(H,17,18)/t9-,10-/m0/s1
InChIKeyMXPJDIUGVWQPRT-UWVGGRQHSA-N
XLogP1.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(bromomethyl)phenyl]-2-methyloxolane-3-carboxamide
CID 114309567
N-(2-bromophenyl)-2-[(2-cyclopropyloxolan-3-yl)amino]acetamide
CID 103580715
2-[(2-methyloxolane-3-carbonyl)amino]acetic acid
CID 79750229
2-methyl-N-phenyloxolane-3-carboxamide
CID 79758849
N-(2-chlorophenyl)-2-[(2-methyloxolan-3-yl)amino]acetamide
CID 82725585
trans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230463
(3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7941793
N-(2-bromophenyl)-2-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]acetamide
CID 8788462
N-(2-bromophenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide
CID 8788459
N-(2-bromophenyl)-2-(cyclopropylcarbamothioylamino)acetamide
CID 8788464
(3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9456836
N-[2-(1-hydroxyethyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79757811

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2-methyloxolane-3-carboxamide?
The IUPAC name of (2S,3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2-methyloxolane-3-carboxamide (CID 97332645) is (2S,3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2-methyloxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2-methyloxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2-methyloxolane-3-carboxamide is C[C@@H]1OCC[C@@H]1C(=O)NCC(=O)Nc1ccccc1Br.
What is the InChIKey of (2S,3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2-methyloxolane-3-carboxamide?
The InChIKey is MXPJDIUGVWQPRT-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-9-10(6-7-20-9)14(19)16-8-13(18)17-12-5-3-2-4-11(12)15/h2-5,9-10H,6-8H2,1H3,(H,16,19)(H,17,18)/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2-methyloxolane-3-carboxamide?
(2S,3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2-methyloxolane-3-carboxamide has a molecular weight of 341.21 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2-methyloxolane-3-carboxamide is sourced from PubChem (CID 97332645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).